Sign In Join Free

Products Information

N,N-dimethyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
N,N-dimethyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine ID: AN-40199
CAS:56225-81-1
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:FC(F)(F)c1ccc(OC(CCN(C)C)c2ccccc2)cc1	9957437
FORMULA: C18H20F3NO
MASS: 323.3527
EXACT MASS: 323.1496989
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    5.0000     4.1231     4.1231     0.0000 
   N   5    6.0828     5.9940     4.6981     3.4641     0.0000 
   C   6    5.5678     4.8715     4.5020     1.0000     2.6458     0.0000 
   C   7    5.2915     4.8439     4.0664     1.7320     1.7321     1.0000 
   C   8    6.0828     5.7616     4.7753     2.6458     1.0000     1.7321 
   C   9    6.5574     5.8079     5.5016     1.7320     3.0000     1.0000 
   C  10    7.2111     6.5927     6.0445     2.6457     2.6458     1.7320 
   C  11    7.0000     6.0828     6.0828     2.0000     4.0000     1.7320 
   C  12    4.0000     3.1623     3.1623     1.0000     3.6055     1.7320 
   C  13    7.0000     6.9757     5.5982     4.3589     1.0000     3.4641 
   C  14    5.2915     5.3785     3.8822     3.6055     1.0000     3.0000 
   C  15    8.1853     7.5142     7.0382     3.4641     3.4641     2.6457 
   C  16    8.0000     7.0711     7.0711     3.0000     4.5826     2.6457 
   C  17    3.6056     2.5036     3.1197     1.7321     4.5826     2.6458 
   C  18    3.6055     3.1196     2.5036     1.7320     3.0000     2.0000 
   C  19    8.5440     7.7286     7.5012     3.6055     4.3589     3.0000 
   C  20    2.0000     1.4142     1.4142     3.0000     4.5826     3.6055 
   C  21    2.6458     1.5060     2.3942     2.6458     5.0001     3.4641 
   C  22    2.6457     2.3942     1.5060     2.6457     3.6056     3.0000 
   C  23    1.0000     1.0000     1.0000     4.0000     5.2915     4.5826 
   H  24    4.7300     4.0993     3.6525     0.9341     2.6216     0.8500 
   H  25    4.7175     4.2275     3.5408     1.4155     2.1829     1.0812 
   H  26    5.0016     4.7145     3.7019     2.1828     1.4156     1.5967 
   H  27    6.6843     6.3815     5.3607     3.1512     1.0813     2.1829 
   H  28    6.3670     5.9150     5.1176     2.4059     1.5968     1.4156 
   H  29    7.0643     6.5622     5.8298     2.8292     2.0699     1.8397 
   H  30    6.7115     5.7088     5.8939     1.7733     4.3434     1.8397 
   H  31    6.7943     6.8932     5.3811     4.6402     1.1766     3.8121 
   H  32    7.5792     7.5867     6.1717     4.9339     1.6199     4.0130 
   H  33    7.2530     7.1114     5.8729     4.1517     1.1766     3.1995 
   H  34    4.9080     4.8762     3.5215     3.0148     1.1766     2.4825 
   H  35    4.8399     5.0589     3.4258     3.8242     1.6200     3.3533 
   H  36    5.7166     5.9032     4.3025     4.2047     1.1766     3.5505 
   H  37    8.6142     8.0077     7.4193     4.0130     3.5191     3.1408 
   H  38    8.3273     7.3246     7.4698     3.3533     5.1928     3.1408 
   H  39    4.0601     2.8388     3.6974     1.8397     5.0105     2.8292 
   H  40    4.0601     3.6973     2.8387     1.8396     2.3801     1.7732 
   H  41    9.1610     8.3316     8.1211     4.2100     4.8708     3.6200 
   H  42    2.6009     1.2564     2.6815     3.1408     5.6200     4.0130 
   H  43    2.6008     2.6814     1.2564     3.1407     3.4849     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.7320     2.0000     0.0000 
   C  10    2.0000     1.7321     1.0000     0.0000 
   C  11    2.6457     3.0000     1.0000     1.7320     0.0000 
   C  12    2.0000     3.0000     2.6457     3.4641     3.0000     0.0000 
   C  13    2.6458     1.7320     3.6055     3.0000     4.5826     4.5826 
   C  14    2.0000     1.7320     3.6056     3.4641     4.5826     3.4641 
   C  15    3.0000     2.6458     1.7320     1.0000     2.0000     4.3589 
   C  16    3.4641     3.6056     1.7320     2.0000     1.0000     4.0000 
   C  17    3.0000     4.0001     3.4641     4.3589     3.6056     1.0001 
   C  18    1.7320     2.6458     3.0000     3.6055     3.6055     1.0000 
   C  19    3.6055     3.4641     2.0000     1.7320     1.7320     4.5826 
   C  20    3.4641     4.3589     4.5826     5.2915     5.0000     2.0000 
   C  21    3.6056     4.5827     4.3589     5.1962     4.5826     1.7321 
   C  22    2.6457     3.4641     4.0000     4.5826     4.5826     1.7320 
   C  23    4.3589     5.1962     5.5678     6.2450     6.0000     3.0000 
   H  24    0.9341     1.9294     1.8500     2.5045     2.5045     1.0828 
   H  25    0.6199     1.5968     2.0295     2.5068     2.8113     1.4332 
   H  26    0.6199     1.0812     2.3450     2.5068     3.2656     2.1943 
   H  27    1.5968     0.6200     2.1943     1.6278     3.1671     3.5889 
   H  28    1.0813     0.6201     1.4331     1.1266     2.4266     2.9561 
   H  29    1.7733     1.2347     1.4158     0.6201     2.2901     3.5192 
   H  30    2.8292     3.3533     1.4158     2.2901     0.6201     2.7431 
   H  31    2.9083     2.1114     4.0750     3.5505     5.0675     4.7390 
   H  32    3.2380     2.2900     4.0601     3.3533     5.0104     5.1927 
   H  33    2.5121     1.5200     3.1879     2.4825     4.1339     4.5067 
   H  34    1.4956     1.5200     3.1879     3.1995     4.1339     2.8441 
   H  35    2.3716     2.2901     4.0601     4.0131     5.0104     3.5191 
   H  36    2.5559     2.1114     4.0751     3.8121     5.0675     4.0841 
   H  37    3.3533     2.8292     2.2901     1.4158     2.6200     4.8708 
   H  38    4.0130     4.2101     2.2901     2.6200     1.4158     4.3433 
   H  39    3.3533     4.3434     3.5192     4.4726     3.4849     1.4158 
   H  40    1.2347     2.0699     2.7431     3.2069     3.4849     1.4157 
   H  41    4.2100     4.0131     2.6200     2.2901     2.2901     5.1927 
   H  42    4.2100     5.1928     4.8708     5.7415     5.0104     2.2901 
   H  43    2.8292     3.5192     4.3433     4.8212     5.0104     2.2900 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    3.6056     4.3589     0.0000 
   C  16    5.0000     5.2915     1.7320     0.0000 
   C  17    5.5678     4.3590     5.1962     4.5826     0.0000 
   C  18    4.0000     2.6458     4.5826     4.5826     1.7321     0.0000 
   C  19    4.5826     5.1962     1.0000     1.0000     5.2915     5.0000 
   C  20    5.5677     4.0000     6.2450     6.0000     1.7321     1.7320 
   C  21    6.0000     4.5826     6.0828     5.5678     1.0000     2.0000 
   C  22    4.5826     3.0000     5.5678     5.5678     2.0000     1.0000 
   C  23    6.2450     4.5826     7.2111     7.0000     2.6458     2.6457 
   H  24    3.5669     2.6782     3.4601     3.4601     2.0791     1.1500 
   H  25    3.1512     2.1944     3.4977     3.7220     2.4267     1.1267 
   H  26    2.4060     1.4333     3.4977     4.0760     3.1671     1.6278 
   H  27    1.4156     2.0296     2.3874     3.6167     4.5876     3.2657 
   H  28    2.1829     2.3452     2.0783     2.9897     3.9400     2.8114 
   H  29    2.3800     2.9435     1.4158     2.6200     4.4727     3.4849 
   H  30    5.0105     4.8213     2.6200     1.4158     3.2069     3.4849 
   H  31    0.6200     1.5200     4.2047     5.5456     5.6973     4.0478 
   H  32    0.6200     2.2900     3.8242     5.3370     6.1810     4.6200 
   H  33    0.6200     2.1114     3.0148     4.4738     5.5055     4.0477 
   H  34    2.1114     0.6200     4.1517     4.9080     3.7437     2.0403 
   H  35    2.2901     0.6200     4.9340     5.7745     4.3319     2.6009 
   H  36    1.5200     0.6200     4.6403     5.7166     4.9754     3.2567 
   H  37    3.4849     4.4726     0.6201     2.2901     5.7415     5.0104 
   H  38    5.6200     5.8809     2.2901     0.6201     4.8212     5.0104 
   H  39    5.9770     4.8708     5.2330     4.4187     0.6200     2.2901 
   H  40    3.3800     2.0699     4.2029     4.4186     2.2901     0.6200 
   H  41    5.0104     5.7415     1.4158     1.4158     5.8809     5.6200 
   H  42    6.6200     5.1928     6.6018     5.9770     1.4158     2.6200 
   H  43    4.4187     2.7431     5.8193     5.9770     2.6200     1.4158 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.5574     0.0000 
   C  21    6.2450     1.0001     0.0000 
   C  22    6.0000     1.0000     1.7321     0.0000 
   C  23    7.5498     1.0000     1.7321     1.7320     0.0000 
   H  24    3.8500     2.7879     2.7609     2.1500     3.7513     0.0000 
   H  25    4.0023     2.8556     2.9899     2.0784     3.7689     0.4839 
   H  26    4.1712     3.3038     3.6167     2.3875     4.1189     1.2707 
   H  27    3.3038     4.9780     5.1958     4.0762     5.8078     2.5090 
   H  28    2.8555     4.5430     4.6340     3.7221     5.4395     1.8799 
   H  29    2.2901     5.2100     5.2331     4.4187     6.1257     2.4759 
   H  30    2.2901     4.7206     4.2029     4.4187     5.7153     2.4759 
   H  31    5.1724     5.5055     6.0320     4.5067     6.1022     3.7871 
   H  32    4.8212     6.1809     6.6200     5.1927     6.8428     4.1658 
   H  33    4.0019     5.6972     6.0320     4.7390     6.4445     3.4456 
   H  34    4.9156     3.4769     4.0019     2.4825     4.1339     2.0822 
   H  35    5.7415     3.7289     4.4187     2.7431     4.2029     2.8919 
   H  36    5.5323     4.5475     5.1725     3.5505     5.0675     3.2831 
   H  37    1.4158     6.7056     6.6019     5.9770     7.6540     3.9197 
   H  38    1.4158     6.3328     5.8193     5.9770     7.3297     3.9197 
   H  39    5.2100     2.2901     1.4158     2.6200     3.1408     2.4195 
   H  40    4.7206     2.2900     2.6200     1.4158     3.1407     0.9969 
   H  41    0.6200     7.1725     6.8428     6.6200     8.1660     4.4700 
   H  42    6.7056     1.4158     0.6200     2.2901     1.8397     3.3466 
   H  43    6.3328     1.4157     2.2901     0.6200     1.8396     2.5179 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    2.2064     1.6889     0.0000 
   H  28    1.6888     1.4515     0.7971     0.0000 
   H  29    2.3584     2.1693     1.0201     0.7184     0.0000 
   H  30    2.8610     3.4355     3.6052     2.8284     2.8060     0.0000 
   H  31    3.3355     2.5475     1.9300     2.6421     2.9333     5.4575 
   H  32    3.7599     3.0231     1.8777     2.6726     2.7430     5.4752 
   H  33    3.0828     2.4199     1.0254     1.8217     1.8689     4.6037 
   H  34    1.5993     0.8860     1.9809     2.0775     2.7508     4.3206 
   H  35    2.4188     1.7578     2.6368     2.8867     3.5191     5.1928 
   H  36    2.8003     2.0229     2.2546     2.7299     3.2451     5.3470 
   H  37    3.8988     3.7874     2.4457     2.3360     1.6200     3.2401 
   H  38    4.2219     4.6304     4.2354     3.5973     3.2401     1.6200 
   H  39    2.8284     3.6051     4.9034     4.2030     4.6667     3.0074 
   H  40    0.7185     1.0202     2.6883     2.3069     3.0074     3.4724 
   H  41    4.6186     4.7657     3.7987     3.4160     2.8059     2.8059 
   H  42    3.5974     4.2354     5.8037     5.2253     5.8081     4.5826 
   H  43    2.3361     2.4458     4.1068     3.8679     4.5826     4.9003 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2399     0.8768     0.0000 
   H  34    2.0379     2.7144     2.3520     0.0000 
   H  35    1.9721     2.8059     2.7145     0.8768     0.0000 
   H  36    1.1121     1.9721     2.0379     1.2400     0.8768     0.0000 
   H  37    4.1017     3.6055     2.8694     4.3482     5.0728     4.6766 
   H  38    6.1647     5.9543     5.0926     5.4780     6.3493     6.3191 
   H  39    6.1521     6.5813     5.8625     4.2513     4.8861     5.4904 
   H  40    3.4364     4.0000     3.4364     1.4537     2.1056     2.6879 
   H  41    5.6146     5.1927     4.4107     5.4888     6.3006     6.0474 
   H  42    6.6490     7.2400     6.6490     4.6167     5.0105     5.7779 
   H  43    4.2626     5.0104     4.6528     2.3137     2.3801     3.2350 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8060     0.0000 
   H  39    5.8081     4.5826     0.0000 
   H  40    4.5826     4.9003     2.8059     0.0000 
   H  41    1.6200     1.6200     5.7745     5.3371     0.0000 
   H  42    7.1371     6.1810     1.6200     3.2400     7.2920     0.0000 
   H  43    6.1810     6.4201     3.2400     1.6200     6.9508     2.8059 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   F   1   -0.1659027073
   F   2   -0.1659027073
   F   3   -0.1659027073
   O   4   -0.4841819934
   N   5   -0.3082124936
   C   6    0.1263083847
   C   7    0.0012665134
   C   8    0.0019843702
   C   9   -0.0073191556
   C  10   -0.0550818829
   C  11   -0.0550818829
   C  12    0.1214193041
   C  13   -0.0130485239
   C  14   -0.0130485239
   C  15   -0.0613858782
   C  16   -0.0613858782
   C  17   -0.0193799186
   C  18   -0.0193799186
   C  19   -0.0617387773
   C  20    0.0550345908
   C  21   -0.0466656156
   C  22   -0.0466656156
   C  23    0.4174238157
   H  24    0.0784563334
   H  25    0.0316623080
   H  26    0.0316623080
   H  27    0.0427562225
   H  28    0.0427562225
   H  29    0.0621452876
   H  30    0.0621452876
   H  31    0.0390516949
   H  32    0.0390516949
   H  33    0.0390516949
   H  34    0.0390516949
   H  35    0.0390516949
   H  36    0.0390516949
   H  37    0.0617678947
   H  38    0.0617678947
   H  39    0.0654125007
   H  40    0.0654125007
   H  41    0.0617583669
   H  42    0.0624169523
   H  43    0.0624169523


BOND ANGLES
   6    4   12   C3   O3  Car    120.001
   8    5   13   C3   N3   C3    119.999
   8    5   14   C3   N3   C3    120.001
  13    5   14   C3   N3   C3    120.001
   4    6    7   O3   C3   C3    119.999
   4    6    9   O3   C3  Car    120.001
   4    6   24   O3   C3   HC     59.999
   7    6    9   C3   C3  Car    120.001
   7    6   24   C3   C3   HC     59.999
   9    6   24  Car   C3   HC    179.974
   6    7    8   C3   C3   C3    120.001
   6    7   25   C3   C3   HC     80.000
   6    7   26   C3   C3   HC    160.002
   8    7   25   C3   C3   HC    159.999
   8    7   26   C3   C3   HC     79.997
  25    7   26   HC   C3   HC     80.002
   5    8    7   N3   C3   C3    120.001
   5    8   27   N3   C3   HC     80.006
   5    8   28   N3   C3   HC    160.003
   7    8   27   C3   C3   HC    159.993
   7    8   28   C3   C3   HC     79.996
  27    8   28   HC   C3   HC     79.997
   6    9   10   C3  Car  Car    120.001
   6    9   11   C3  Car  Car    120.001
  10    9   11  Car  Car  Car    119.999
   9   10   15  Car  Car  Car    120.001
   9   10   29  Car  Car   HC    120.002
  15   10   29  Car  Car   HC    119.997
   9   11   16  Car  Car  Car    120.001
   9   11   30  Car  Car   HC    120.002
  16   11   30  Car  Car   HC    119.997
   4   12   17   O3  Car  Car    119.998
   4   12   18   O3  Car  Car    120.001
  17   12   18  Car  Car  Car    120.001
   5   13   31   N3   C3   HC     90.001
   5   13   32   N3   C3   HC    179.974
   5   13   33   N3   C3   HC     89.999
  31   13   32   HC   C3   HC     90.000
  31   13   33   HC   C3   HC    179.974
  32   13   33   HC   C3   HC     90.000
   5   14   34   N3   C3   HC     90.000
   5   14   35   N3   C3   HC    179.974
   5   14   36   N3   C3   HC     90.000
  34   14   35   HC   C3   HC     90.000
  34   14   36   HC   C3   HC    179.974
  35   14   36   HC   C3   HC     90.000
  10   15   19  Car  Car  Car    120.001
  10   15   37  Car  Car   HC    119.997
  19   15   37  Car  Car   HC    120.002
  11   16   19  Car  Car  Car    120.001
  11   16   38  Car  Car   HC    119.997
  19   16   38  Car  Car   HC    120.002
  12   17   21  Car  Car  Car    119.998
  12   17   39  Car  Car   HC    120.000
  21   17   39  Car  Car   HC    120.002
  12   18   22  Car  Car  Car    120.001
  12   18   40  Car  Car   HC    119.998
  22   18   40  Car  Car   HC    120.002
  15   19   16  Car  Car  Car    119.999
  15   19   41  Car  Car   HC    120.001
  16   19   41  Car  Car   HC    120.001
  21   20   22  Car  Car  Car    120.001
  21   20   23  Car  Car   C3    119.998
  22   20   23  Car  Car   C3    120.001
  17   21   20  Car  Car  Car    119.998
  17   21   42  Car  Car   HC    120.002
  20   21   42  Car  Car   HC    120.000
  18   22   20  Car  Car  Car    120.001
  18   22   43  Car  Car   HC    120.002
  20   22   43  Car  Car   HC    119.998
   1   23    2    F   C3    F     90.000
   1   23    3    F   C3    F     90.000
   1   23   20    F   C3  Car    179.974
   2   23    3    F   C3    F    179.974
   2   23   20    F   C3  Car     90.000
   3   23   20    F   C3  Car     90.000


TORSION ANGLES
  12    4    6    7      0.026
  12    4    6    9    179.974
  12    4    6   24      0.026
   6    4   12   17    179.974
   6    4   12   18      0.026
  13    5    8    7    179.974
  13    5    8   27      0.026
  13    5    8   28      0.026
  14    5    8    7      0.026
  14    5    8   27    179.974
  14    5    8   28    179.974
   8    5   13   31    179.974
   8    5   13   32      0.026
   8    5   13   33      0.026
  14    5   13   31      0.026
  14    5   13   32    179.974
  14    5   13   33    179.974
   8    5   14   34      0.026
   8    5   14   35    180.000
   8    5   14   36    179.974
  13    5   14   34    179.974
  13    5   14   35    180.000
  13    5   14   36      0.026
   4    6    7    8    179.974
   4    6    7   25      0.026
   4    6    7   26      0.026
   9    6    7    8      0.026
   9    6    7   25    179.974
   9    6    7   26    179.974
  24    6    7    8    179.974
  24    6    7   25      0.026
  24    6    7   26      0.026
   4    6    9   10    179.974
   4    6    9   11      0.026
   7    6    9   10      0.026
   7    6    9   11    179.974
  24    6    9   10    180.000
  24    6    9   11    180.000
   6    7    8    5    179.974
   6    7    8   27      0.026
   6    7    8   28      0.026
  25    7    8    5      0.026
  25    7    8   27    179.974
  25    7    8   28    179.974
  26    7    8    5      0.026
  26    7    8   27    179.974
  26    7    8   28    179.974
   6    9   10   15    179.974
   6    9   10   29      0.026
  11    9   10   15      0.026
  11    9   10   29    179.974
   6    9   11   16    179.974
   6    9   11   30      0.026
  10    9   11   16      0.026
  10    9   11   30    179.974
   9   10   15   19      0.026
   9   10   15   37    179.974
  29   10   15   19    179.974
  29   10   15   37      0.026
   9   11   16   19      0.026
   9   11   16   38    179.974
  30   11   16   19    179.974
  30   11   16   38      0.026
   4   12   17   21    179.974
   4   12   17   39      0.026
  18   12   17   21      0.026
  18   12   17   39    179.974
   4   12   18   22    179.974
   4   12   18   40      0.026
  17   12   18   22      0.026
  17   12   18   40    179.974
  10   15   19   16      0.026
  10   15   19   41    179.974
  37   15   19   16    179.974
  37   15   19   41      0.026
  11   16   19   15      0.026
  11   16   19   41    179.974
  38   16   19   15    179.974
  38   16   19   41      0.026
  12   17   21   20      0.026
  12   17   21   42    179.974
  39   17   21   20    179.974
  39   17   21   42      0.026
  12   18   22   20      0.026
  12   18   22   43    179.974
  40   18   22   20    179.974
  40   18   22   43      0.026
  22   20   21   17      0.026
  22   20   21   42    179.974
  23   20   21   17    179.974
  23   20   21   42      0.026
  21   20   22   18      0.026
  21   20   22   43    179.974
  23   20   22   18    179.974
  23   20   22   43      0.026
  21   20   23    1    180.000
  21   20   23    2      0.026
  21   20   23    3    179.974
  22   20   23    1    180.000
  22   20   23    2    179.974
  22   20   23    3      0.026


CHIRAL ATOMS
  22   20   23    3      0.026