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N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride ID: AN-40216
CAS:56296-78-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1	62857
FORMULA: C17H19ClF3NO
MASS: 345.7871
EXACT MASS: 345.1107266
INTERATOMIC DISTANCES

             Cl   1      F   2      F   3      F   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    5.8920     0.0000 
   F   3    4.5044     1.4142     0.0000 
   F   4    5.8225     1.4142     2.0000     0.0000 
   O   5    3.4082     5.0000     4.1231     4.1231     0.0000 
   N   6    6.8696     6.0828     5.9940     4.6981     3.4641     0.0000 
   C   7    4.3244     5.5678     4.8716     4.5020     1.0001     2.6457 
   C   8    5.1385     5.2915     4.8440     4.0664     1.7321     1.7320 
   C   9    4.5913     6.5574     5.8080     5.5016     1.7321     2.9999 
   C  10    6.0405     6.0828     5.7616     4.7753     2.6458     1.0000 
   C  11    5.5825     7.2111     6.5928     6.0445     2.6458     2.6457 
   C  12    4.0467     7.0000     6.0828     6.0828     2.0000     4.0000 
   C  13    3.4980     4.0000     3.1623     3.1623     1.0000     3.6055 
   C  14    6.0452     8.1854     7.5143     7.0382     3.4641     3.4641 
   C  15    4.6643     8.0000     7.0711     7.0711     3.0000     4.5826 
   C  16    2.8552     3.6055     2.5036     3.1196     1.7320     4.5826 
   C  17    4.4655     3.6056     3.1197     2.5036     1.7321     2.9999 
   C  18    5.6427     8.5440     7.7287     7.5012     3.6056     4.3589 
   C  19    4.4131     2.0000     1.4142     1.4142     3.0000     4.5826 
   C  20    7.7638     7.0000     6.9757     5.5982     4.3590     1.0001 
   C  21    3.4310     2.6457     1.5060     2.3942     2.6457     5.0000 
   C  22    4.8539     2.6458     2.3942     1.5060     2.6458     3.6055 
   C  23    5.1084     1.0000     1.0000     1.0000     4.0000     5.2915 
   H  24    3.8637     5.8193     4.9903     4.8566     0.8743     3.2380 
   H  25    4.7451     4.7174     4.2274     3.5408     1.4157     2.1828 
   H  26    5.5408     5.0015     4.7145     3.7019     2.1829     1.4156 
   H  27    6.5047     6.6843     6.3815     5.3607     3.1512     1.0813 
   H  28    5.7223     6.3670     5.9151     5.1176     2.4060     1.5967 
   H  29    5.9754     7.0643     6.5622     5.8298     2.8292     2.0699 
   H  30    3.4276     6.7115     5.7088     5.8939     1.7732     4.3433 
   H  31    6.8804     5.5843     5.5993     4.1828     3.5191     0.6200 
   H  32    6.6649     8.6142     8.0077     7.4193     4.0130     3.5191 
   H  33    4.5237     8.3273     7.3247     7.4698     3.3533     5.1927 
   H  34    2.2361     4.0601     2.8387     3.6973     1.8396     5.0104 
   H  35    4.9088     4.0601     3.6974     2.8388     1.8397     2.3800 
   H  36    6.0663     9.1610     8.3317     8.1211     4.2101     4.8707 
   H  37    8.0446     6.7944     6.8933     5.3812     4.6403     1.1767 
   H  38    8.3302     7.5792     7.5868     6.1718     4.9340     1.6200 
   H  39    7.5238     7.2530     7.1115     5.8730     4.1518     1.1766 
   H  40    3.2961     2.6008     1.2564     2.6814     3.1407     5.6199 
   H  41    5.4737     2.6009     2.6815     1.2564     3.1408     3.4849 
   H  42    1.0000     6.5209     5.1084     6.6112     4.4070     7.8693 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  12    1.7321     2.6458     1.0001     3.0000     1.7321     0.0000 
   C  13    1.7321     2.0000     2.6458     3.0000     3.4641     3.0000 
   C  14    2.6457     3.0000     1.7320     2.6457     1.0000     2.0000 
   C  15    2.6458     3.4641     1.7321     3.6056     2.0000     1.0000 
   C  16    2.6458     3.0000     3.4641     4.0000     4.3589     3.6055 
   C  17    2.0000     1.7320     3.0000     2.6457     3.6055     3.6056 
   C  18    3.0000     3.6055     2.0000     3.4641     1.7320     1.7321 
   C  19    3.6056     3.4641     4.5826     4.3589     5.2915     5.0000 
   C  20    3.4641     2.6458     3.6055     1.7321     3.0000     4.5826 
   C  21    3.4641     3.6056     4.3589     4.5826     5.1962     4.5826 
   C  22    3.0000     2.6457     4.0000     3.4641     4.5826     4.5826 
   C  23    4.5826     4.3589     5.5678     5.1962     6.2450     6.0000 
   H  24    0.6201     1.6200     0.8743     2.2901     1.8397     1.2347 
   H  25    1.0813     0.6200     2.0296     1.5967     2.5069     2.8114 
   H  26    1.5967     0.6200     2.3451     1.0813     2.5069     3.2657 
   H  27    2.1828     1.5967     2.1942     0.6200     1.6278     3.1671 
   H  28    1.4156     1.0813     1.4331     0.6200     1.1266     2.4267 
   H  29    1.8396     1.7732     1.4157     1.2347     0.6200     2.2901 
   H  30    1.8397     2.8292     1.4158     3.3533     2.2901     0.6200 
   H  31    2.8291     1.8396     3.3532     1.4158     3.1407     4.3433 
   H  32    3.1407     3.3533     2.2900     2.8292     1.4158     2.6200 
   H  33    3.1408     4.0130     2.2901     4.2100     2.6200     1.4158 
   H  34    2.8292     3.3533     3.5192     4.3433     4.4726     3.4849 
   H  35    1.7732     1.2347     2.7431     2.0699     3.2069     3.4849 
   H  36    3.6200     4.2100     2.6200     4.0130     2.2901     2.2901 
   H  37    3.8121     2.9083     4.0750     2.1115     3.5505     5.0676 
   H  38    4.0130     3.2380     4.0601     2.2901     3.3533     5.0105 
   H  39    3.1995     2.5121     3.1879     1.5201     2.4825     4.1340 
   H  40    4.0130     4.2100     4.8708     5.1927     5.7415     5.0104 
   H  41    3.3533     2.8292     4.3433     3.5191     4.8212     5.0104 
   H  42    5.3140     6.1379     5.5334     7.0349     6.5142     4.9175 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   C  15    4.0000     1.7321     0.0000 
   C  16    1.0000     5.1962     4.5826     0.0000 
   C  17    1.0001     4.5826     4.5826     1.7321     0.0000 
   C  18    4.5826     1.0000     1.0001     5.2915     5.0000     0.0000 
   C  19    2.0000     6.2450     6.0000     1.7320     1.7321     6.5574 
   C  20    4.5826     3.6056     5.0001     5.5678     4.0000     4.5826 
   C  21    1.7320     6.0828     5.5678     1.0000     2.0000     6.2450 
   C  22    1.7321     5.5678     5.5678     2.0000     1.0000     6.0000 
   C  23    3.0000     7.2111     7.0000     2.6457     2.6458     7.5498 
   H  24    1.8397     2.6009     2.2146     2.6008     2.3716     2.7431 
   H  25    1.4332     3.4978     3.7221     2.4267     1.1266     4.0024 
   H  26    2.1943     3.4978     4.0762     3.1671     1.6278     4.1713 
   H  27    3.5889     2.3874     3.6167     4.5875     3.2657     3.3037 
   H  28    2.9562     2.0783     2.9898     3.9400     2.8114     2.8555 
   H  29    3.5192     1.4158     2.6200     4.4726     3.4849     2.2900 
   H  30    2.7431     2.6200     1.4158     3.2069     3.4849     2.2901 
   H  31    3.4849     4.0130     5.0104     4.4186     2.7430     4.8707 
   H  32    4.8708     0.6200     2.2901     5.7415     5.0104     1.4157 
   H  33    4.3433     2.2901     0.6200     4.8212     5.0104     1.4158 
   H  34    1.4157     5.2330     4.4186     0.6200     2.2901     5.2100 
   H  35    1.4158     4.2029     4.4187     2.2901     0.6200     4.7206 
   H  36    5.1927     1.4158     1.4158     5.8809     5.6200     0.6200 
   H  37    4.7391     4.2047     5.5456     5.6973     4.0478     5.1724 
   H  38    5.1928     3.8242     5.3371     6.1810     4.6200     4.8212 
   H  39    4.5068     3.0148     4.4739     5.5055     4.0477     4.0019 
   H  40    2.2900     6.6018     5.9770     1.4158     2.6200     6.7056 
   H  41    2.2901     5.8193     5.9770     2.6200     1.4158     6.3328 
   H  42    4.4768     6.9148     5.4371     3.7717     5.4294     6.4326 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.5678     0.0000 
   C  21    1.0000     6.0000     0.0000 
   C  22    1.0001     4.5826     1.7321     0.0000 
   C  23    1.0000     6.2450     1.7320     1.7321     0.0000 
   H  24    3.8242     4.0131     3.5191     3.3533     4.8212     0.0000 
   H  25    2.8555     3.1512     2.9898     2.0783     3.7688     1.6310 
   H  26    3.3038     2.4060     3.6167     2.3874     4.1189     2.2128 
   H  27    4.9780     1.4157     5.1957     4.0761     5.8078     2.6726 
   H  28    4.5430     2.1829     4.6340     3.7221     5.4396     1.8778 
   H  29    5.2100     2.3801     5.2330     4.4186     6.1257     2.1302 
   H  30    4.7206     5.0105     4.2029     4.4187     5.7153     1.2346 
   H  31    4.2029     1.4158     4.7206     3.2069     4.8399     3.4457 
   H  32    6.7056     3.4849     6.6018     5.9770     7.6540     3.1644 
   H  33    6.3328     5.6200     5.8193     5.9770     7.3297     2.6457 
   H  34    2.2900     5.9770     1.4158     2.6200     3.1407     2.6457 
   H  35    2.2901     3.3800     2.6200     1.4158     3.1408     2.2701 
   H  36    7.1725     5.0104     6.8428     6.6200     8.1661     3.3533 
   H  37    5.5056     0.6200     6.0320     4.5067     6.1023     4.3935 
   H  38    6.1810     0.6200     6.6200     5.1927     6.8429     4.5380 
   H  39    5.6972     0.6200     6.0320     4.7390     6.4446     3.6981 
   H  40    1.4157     6.6200     0.6200     2.2901     1.8396     4.0130 
   H  41    1.4158     4.4187     2.2901     0.6200     1.8397     3.7759 
   H  42    5.2232     8.7603     4.2244     5.7531     5.8225     4.8365 

              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    1.6889     1.4516     0.7970     0.0000 
   H  29    2.3584     2.1694     1.0201     0.7184     0.0000 
   H  30    2.8611     3.4355     3.6051     2.8284     2.8059     0.0000 
   H  31    2.1354     1.3414     1.6621     2.0354     2.6008     4.6200 
   H  32    3.8989     3.7875     2.4457     2.3360     1.6200     3.2400 
   H  33    4.2220     4.6305     4.2353     3.5973     3.2400     1.6200 
   H  34    2.8284     3.6051     4.9033     4.2030     4.6666     3.0074 
   H  35    0.7184     1.0201     2.6883     2.3069     3.0074     3.4724 
   H  36    4.6187     4.7658     3.7987     3.4160     2.8059     2.8059 
   H  37    3.3355     2.5476     1.9301     2.6421     2.9334     5.4575 
   H  38    3.7599     3.0232     1.8778     2.6726     2.7431     5.4752 
   H  39    3.0828     2.4200     1.0255     1.8217     1.8690     4.6037 
   H  40    3.5973     4.2353     5.8036     5.2253     5.8080     4.5826 
   H  41    2.3360     2.4457     4.1068     3.8679     4.5826     4.9003 
   H  42    5.7436     6.5397     7.4906     6.7045     6.9317     4.2989 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.1077     0.0000 
   H  33    5.6083     2.8059     0.0000 
   H  34    4.9003     5.8080     4.5826     0.0000 
   H  35    2.1385     4.5826     4.9003     2.8059     0.0000 
   H  36    5.4053     1.6199     1.6200     5.7745     5.3371     0.0000 
   H  37    1.3127     4.1017     6.1647     6.1521     3.4364     5.6146 
   H  38    2.0033     3.6056     5.9543     6.5813     4.0000     5.1927 
   H  39    1.7477     2.8694     5.0926     5.8625     3.4364     4.4107 
   H  40    5.3370     7.1370     6.1810     1.6200     3.2400     7.2920 
   H  41    3.0074     6.1810     6.4201     3.2400     1.6200     6.9508 
   H  42    7.8787     7.5342     5.2150     3.1623     5.8914     6.8072 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2399     0.8768     0.0000 
   H  40    6.6490     7.2400     6.6490     0.0000 
   H  41    4.2626     5.0104     4.6528     2.8059     0.0000 
   H  42    9.0444     9.3238     8.5120     3.9830     6.3697     0.0000 




ATOMIC CHARGES
  Cl   1   -0.1453996612
   F   2   -0.1659027073
   F   3   -0.1659027073
   F   4   -0.1659027073
   O   5   -0.4841821000
   N   6   -0.3188415707
   C   7    0.1263007373
   C   8    0.0010392140
   C   9   -0.0073192591
   C  10   -0.0007131320
   C  11   -0.0550818833
   C  12   -0.0550818833
   C  13    0.1214193035
   C  14   -0.0613858782
   C  15   -0.0613858782
   C  16   -0.0193799186
   C  17   -0.0193799186
   C  18   -0.0617387773
   C  19    0.0550345908
   C  20   -0.0157868228
   C  21   -0.0466656156
   C  22   -0.0466656156
   C  23    0.4174238157
   H  24    0.0784562310
   H  25    0.0316546972
   H  26    0.0316546972
   H  27    0.0425154565
   H  28    0.0425154565
   H  29    0.0621452876
   H  30    0.0621452876
   H  31    0.1216349095
   H  32    0.0617678947
   H  33    0.0617678947
   H  34    0.0654125007
   H  35    0.0654125007
   H  36    0.0617583669
   H  37    0.0388078762
   H  38    0.0388078762
   H  39    0.0388078762
   H  40    0.0624169523
   H  41    0.0624169523
   H  42    0.1453996612


BOND ANGLES
   7    5   13   C3   O3  Car    119.998
  10    6   20   C3   N3   C3    120.001
  10    6   31   C3   N3   HC    120.001
  20    6   31   C3   N3   HC    119.998
   5    7    8   O3   C3   C3    120.001
   5    7    9   O3   C3  Car    119.998
   5    7   24   O3   C3   HC     59.995
   8    7    9   C3   C3  Car    120.001
   8    7   24   C3   C3   HC    179.974
   9    7   24  Car   C3   HC     60.003
   7    8   10   C3   C3   C3    119.999
   7    8   25   C3   C3   HC     80.006
   7    8   26   C3   C3   HC    159.996
  10    8   25   C3   C3   HC    159.996
  10    8   26   C3   C3   HC     80.006
  25    8   26   HC   C3   HC     79.990
   7    9   11   C3  Car  Car    120.001
   7    9   12   C3  Car  Car    119.998
  11    9   12  Car  Car  Car    120.001
   6   10    8   N3   C3   C3    119.999
   6   10   27   N3   C3   HC     80.006
   6   10   28   N3   C3   HC    159.996
   8   10   27   C3   C3   HC    159.996
   8   10   28   C3   C3   HC     80.006
  27   10   28   HC   C3   HC     79.990
   9   11   14  Car  Car  Car    120.001
   9   11   29  Car  Car   HC    119.998
  14   11   29  Car  Car   HC    120.002
   9   12   15  Car  Car  Car    119.998
   9   12   30  Car  Car   HC    120.000
  15   12   30  Car  Car   HC    120.002
   5   13   16   O3  Car  Car    120.001
   5   13   17   O3  Car  Car    119.998
  16   13   17  Car  Car  Car    120.001
  11   14   18  Car  Car  Car    120.001
  11   14   32  Car  Car   HC    120.002
  18   14   32  Car  Car   HC    119.998
  12   15   18  Car  Car  Car    119.998
  12   15   33  Car  Car   HC    120.002
  18   15   33  Car  Car   HC    120.000
  13   16   21  Car  Car  Car    120.001
  13   16   34  Car  Car   HC    119.998
  21   16   34  Car  Car   HC    120.002
  13   17   22  Car  Car  Car    119.998
  13   17   35  Car  Car   HC    120.000
  22   17   35  Car  Car   HC    120.002
  14   18   15  Car  Car  Car    120.001
  14   18   36  Car  Car   HC    120.001
  15   18   36  Car  Car   HC    119.998
  21   19   22  Car  Car  Car    120.001
  21   19   23  Car  Car   C3    120.001
  22   19   23  Car  Car   C3    119.998
   6   20   37   N3   C3   HC     90.004
   6   20   38   N3   C3   HC    179.974
   6   20   39   N3   C3   HC     89.996
  37   20   38   HC   C3   HC     90.000
  37   20   39   HC   C3   HC    179.974
  38   20   39   HC   C3   HC     90.000
  16   21   19  Car  Car  Car    120.001
  16   21   40  Car  Car   HC    120.002
  19   21   40  Car  Car   HC    119.998
  17   22   19  Car  Car  Car    119.998
  17   22   41  Car  Car   HC    120.002
  19   22   41  Car  Car   HC    120.000
   2   23    3    F   C3    F     90.000
   2   23    4    F   C3    F     90.000
   2   23   19    F   C3  Car    179.974
   3   23    4    F   C3    F    179.974
   3   23   19    F   C3  Car     90.000
   4   23   19    F   C3  Car     90.000


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


CHIRAL ATOMS
  22   19   23    4      0.026