Sign In Join Free

Products Information

2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol ID: AN-40150
CAS:56425-91-3
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:FC(F)(F)Oc1ccc(C(O)(C(C)C)c2cncnc2)cc1	73668
FORMULA: C15H15F3N2O2
MASS: 312.2870
EXACT MASS: 312.1085624
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    5.0533     5.4033     3.6524     0.0000 
   O   5    2.0000     1.4142     1.4142     4.1231     0.0000 
   N   6    7.5498     7.8819     6.1543     2.5036     6.5574     0.0000 
   N   7    7.9373     7.9619     6.5275     3.1197     6.5574     1.7321 
   C   8    5.2915     5.3785     3.8823     1.0000     4.0000     2.6457 
   C   9    5.6977     5.5371     4.3363     2.0000     4.1231     3.1196 
   C  10    4.3589     4.3813     2.9671     1.4142     3.0000     3.6055 
   C  11    6.2450     6.3765     4.8311     1.4142     5.0000     1.7320 
   C  12    6.6974     6.5054     5.3352     2.6457     5.0920     2.8754 
   C  13    5.2475     4.8715     3.9844     2.6457     3.4745     4.1144 
   C  14    3.6055     3.8982     2.1918     1.5060     2.6457     4.0000 
   C  15    4.3589     4.0576     3.0881     2.3942     2.6458     4.3589 
   C  16    6.5574     6.8842     5.1583     1.5060     5.5678     1.0000 
   C  17    7.0000     6.9757     5.5982     2.3942     5.5678     2.0000 
   C  18    2.6457     2.9093     1.2393     2.5036     1.7320     5.0000 
   C  19    3.6056     3.1196     2.5036     3.1197     1.7321     5.2915 
   C  20    2.6457     2.3941     1.5060     3.1623     1.0000     5.5678 
   C  21    8.1853     8.3740     6.7732     3.1623     7.0000     1.0000 
   C  22    1.0000     1.0000     1.0000     4.5020     1.0000     7.0000 
   H  23    6.0196     5.7217     4.7034     2.6200     4.3156     3.5256 
   H  24    4.6783     4.3957     3.3862     2.2884     2.9837     4.1059 
   H  25    5.0483     4.5212     3.8813     3.1407     3.1656     4.7322 
   H  26    5.8270     5.3768     4.5885     3.0875     4.0013     4.2150 
   H  27    6.7138     6.3910     5.3978     3.0875     4.9906     3.4938 
   H  28    7.3174     7.1102     5.9547     3.1408     5.6981     2.8921 
   H  29    6.7384     6.6756     5.3442     2.2884     5.2648     2.2580 
   H  30    3.8242     4.3028     2.4443     1.2564     3.1407     3.7289 
   H  31    4.9340     4.5352     3.6933     2.6815     3.1408     4.3318 
   H  32    5.5531     5.9780     4.1714     0.6201     4.7223     2.0126 
   H  33    6.1987     6.6375     4.8241     1.2564     5.3763     1.4158 
   H  34    6.9386     6.7905     5.5622     2.6815     5.3763     2.6200 
   H  35    2.2146     2.7583     0.8248     2.8387     1.8396     5.3371 
   H  36    3.8242     3.1085     2.8890     3.6974     1.8397     5.7745 
   H  37    8.7923     8.9935     7.3815     3.7556     7.6200     1.4158 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    2.5036     1.0000     0.0000 
   C  10    3.6056     1.0000     1.4142     0.0000 
   C  11    1.7321     1.0000     1.4142     2.0000     0.0000 
   C  12    1.7527     1.7320     1.0000     2.3942     1.5060     0.0000 
   C  13    3.4252     1.7320     1.0000     1.5060     2.3942     1.7320 
   C  14    4.3589     1.7320     2.3942     1.0000     2.6457     3.3460 
   C  15    4.0000     1.7321     1.5060     1.0001     2.6458     2.4494 
   C  16    2.0000     1.7320     2.3942     2.6457     1.0000     2.4495 
   C  17    1.0000     1.7321     1.5060     2.6458     1.0001     0.8965 
   C  18    5.2915     2.6457     3.1196     1.7320     3.6055     4.1144 
   C  19    5.0000     2.6458     2.5036     1.7321     3.6056     3.4252 
   C  20    5.5678     3.0000     3.1623     2.0000     4.0000     4.1468 
   C  21    1.0001     3.0000     3.1623     4.0000     2.0000     2.6084 
   C  22    7.2111     4.5826     4.8715     3.6055     5.5678     5.8645 
   H  23    2.6112     1.6200     0.6200     1.9038     1.9038     0.8743 
   H  24    3.6773     1.5200     1.1766     0.9790     2.3796     2.1114 
   H  25    4.0154     2.2900     1.6199     1.8543     3.0083     2.2900 
   H  26    3.2726     2.1115     1.1766     2.0848     2.5633     1.5200 
   H  27    2.2694     2.1115     1.1766     2.5633     2.0848     0.6201 
   H  28    1.4472     2.2901     1.6200     3.0084     1.8543     0.6201 
   H  29    1.3275     1.5200     1.1766     2.3796     0.9790     0.6200 
   H  30    4.3318     1.8396     2.6814     1.4157     2.6008     3.5572 
   H  31    3.7289     1.8397     1.2564     1.4158     2.6009     2.0583 
   H  32    2.9307     1.4158     2.3716     2.0195     1.3894     2.8292 
   H  33    2.6200     1.8396     2.6814     2.6008     1.4157     2.9209 
   H  34    1.4158     1.8397     1.2564     2.6009     1.4158     0.3382 
   H  35    5.7745     3.1407     3.6973     2.2900     4.0601     4.6840 
   H  36    5.3371     3.1408     2.8388     2.2901     4.0601     3.6773 
   H  37    1.4158     3.6200     3.7556     4.6200     2.6200     3.1360 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.4495     0.0000 
   C  15    0.8965     1.7321     0.0000 
   C  16    3.3460     3.0000     3.4641     0.0000 
   C  17    2.4494     3.4641     3.0000     1.7321     0.0000 
   C  18    2.8754     1.0000     2.0000     4.0000     4.3589     0.0000 
   C  19    1.7527     2.0000     1.0000     4.3589     4.0000     1.7321 
   C  20    2.6084     1.7320     1.7321     4.5826     4.5826     1.0000 
   C  21    4.1468     4.5826     4.5826     1.7320     1.7321     5.5678 
   C  22    4.3363     3.0000     3.4641     6.0000     6.2450     2.0000 
   H  23    0.8743     2.9035     1.6788     2.9035     1.6788     3.5256 
   H  24    0.6200     1.8576     0.3382     3.2414     2.6778     2.2580 
   H  25    0.6200     2.6778     0.9489     3.9481     3.0525     2.8922 
   H  26    0.6201     3.0526     1.5040     3.5573     2.3660     3.4938 
   H  27    1.5200     3.5573     2.3660     3.0526     1.5040     4.2150 
   H  28    2.2901     3.9482     3.0526     2.6778     0.9489     4.7323 
   H  29    2.1114     3.2414     2.6778     1.8576     0.3382     4.1059 
   H  30    2.9209     0.6200     2.2901     2.7431     3.5192     1.4158 
   H  31    0.3382     2.2901     0.6200     3.5192     2.7431     2.6200 
   H  32    3.1408     2.0848     2.9807     1.0604     2.3797     3.0693 
   H  33    3.5572     2.7431     3.5192     0.6200     2.2901     3.7289 
   H  34    2.0583     3.5192     2.7431     2.2901     0.6200     4.3318 
   H  35    3.4937     1.4158     2.6200     4.3433     4.8708     0.6200 
   H  36    1.9464     2.6200     1.4158     4.8708     4.3433     2.2901 
   H  37    4.7301     5.1927     5.1927     2.2901     2.2901     6.1810 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0001     0.0000 
   C  21    5.5678     6.0000     0.0000 
   C  22    2.6458     1.7320     7.5498     0.0000 
   H  23    2.6112     3.4095     3.4095     5.1410     0.0000 
   H  24    1.3275     2.0627     4.2856     3.7940     1.3470     0.0000 
   H  25    1.4473     2.4139     4.7604     4.0930     1.4157     0.8768 
   H  26    2.2694     3.1816     4.0981     4.8972     0.6950     1.2400 
   H  27    3.2726     4.0981     3.1816     5.8301     0.6950     2.0379 
   H  28    4.0155     4.7605     2.4138     6.4812     1.4158     2.7145 
   H  29    3.6773     4.2856     2.0627     5.9634     1.3470     2.3520 
   H  30    2.6200     2.2900     4.4186     3.3533     3.2487     2.3660 
   H  31    1.4158     2.2901     4.4187     4.0130     1.2096     0.4401 
   H  32    3.7361     3.7718     2.7897     5.0565     2.9788     2.8463 
   H  33    4.3318     4.4186     2.2900     5.7153     3.2487     3.3460 
   H  34    3.7289     4.4187     2.2901     6.1257     1.2096     2.4065 
   H  35    2.2901     1.4157     5.9770     1.7732     4.1272     2.8754 
   H  36    0.6200     1.4158     5.9770     2.8292     2.8184     1.6922 
   H  37    6.1810     6.6200     0.6200     8.1660     3.9660     4.8917 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.9720     1.1120     0.0000 
   H  28    2.8059     1.9721     0.8769     0.0000 
   H  29    2.7144     2.0379     1.2400     0.8768     0.0000 
   H  30    3.2199     3.4978     3.8576     4.1287     3.3460     0.0000 
   H  31    0.4593     0.8966     1.8575     2.6247     2.4065     2.8059 
   H  32    3.6739     3.5209     3.3471     3.2380     2.3612     1.7295 
   H  33    4.1287     3.8576     3.4978     3.2200     2.3660     2.3800 
   H  34    2.6246     1.8575     0.8966     0.4594     0.4401     3.6793 
   H  35    3.5075     4.1126     4.8128     5.2983     4.6353     1.6200 
   H  36    1.4648     2.3415     3.4252     4.2326     4.0102     3.2400 
   H  37    5.3391     4.6463     3.6793     2.8620     2.6269     5.0104 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.2160     0.0000 
   H  33    3.6793     0.6596     0.0000 
   H  34    2.3800     2.7905     2.8059     0.0000 
   H  35    3.2400     3.3483     4.0000     4.8860     0.0000 
   H  36    1.6200     4.3085     4.8860     4.0000     2.8059     0.0000 
   H  37    5.0104     3.3498     2.8059     2.8059     6.5813     6.5813 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   F   1   -0.1328109503
   F   2   -0.1328109503
   F   3   -0.1328109503
   O   4   -0.3789300796
   O   5   -0.4057413144
   N   6   -0.2433317381
   N   7   -0.2433317381
   C   8    0.1209329951
   C   9   -0.0093082100
   C  10   -0.0111606645
   C  11    0.0247197798
   C  12   -0.0594136242
   C  13   -0.0594136242
   C  14   -0.0520578717
   C  15   -0.0520578717
   C  16    0.0369875525
   C  17    0.0369875525
   C  18   -0.0192664735
   C  19   -0.0192664735
   C  20    0.1300178699
   C  21    0.1158779432
   C  22    0.5752470654
   H  23    0.0329853665
   H  24    0.0233420312
   H  25    0.0233420312
   H  26    0.0233420312
   H  27    0.0233420312
   H  28    0.0233420312
   H  29    0.0233420312
   H  30    0.0622426715
   H  31    0.0622426715
   H  32    0.2110915620
   H  33    0.0834216681
   H  34    0.0834216681
   H  35    0.0654138928
   H  36    0.0654138928
   H  37    0.1046561956


BOND ANGLES
   8    4   32   C3   O3   HO    119.997
  20    5   22  Car   O3   C3    120.001
  16    6   21  Car  Nar  Car    120.001
  17    7   21  Car  Nar  Car    119.998
   4    8    9   O3   C3   C3    179.974
   4    8   10   O3   C3  Car     90.000
   4    8   11   O3   C3  Car     90.000
   9    8   10   C3   C3  Car     90.000
   9    8   11   C3   C3  Car     90.000
  10    8   11  Car   C3  Car    179.974
   8    9   12   C3   C3   C3    120.001
   8    9   13   C3   C3   C3    120.001
   8    9   23   C3   C3   HC    179.974
  12    9   13   C3   C3   C3    119.999
  12    9   23   C3   C3   HC     59.999
  13    9   23   C3   C3   HC     59.999
   8   10   14   C3  Car  Car    120.001
   8   10   15   C3  Car  Car    119.998
  14   10   15  Car  Car  Car    120.001
   8   11   16   C3  Car  Car    120.001
   8   11   17   C3  Car  Car    119.998
  16   11   17  Car  Car  Car    120.001
   9   12   27   C3   C3   HC     90.004
   9   12   28   C3   C3   HC    179.974
   9   12   29   C3   C3   HC     90.001
  27   12   28   HC   C3   HC     90.000
  27   12   29   HC   C3   HC    179.974
  28   12   29   HC   C3   HC     89.995
   9   13   24   C3   C3   HC     90.001
   9   13   25   C3   C3   HC    179.974
   9   13   26   C3   C3   HC     90.004
  24   13   25   HC   C3   HC     90.000
  24   13   26   HC   C3   HC    179.974
  25   13   26   HC   C3   HC     89.995
  10   14   18  Car  Car  Car    120.001
  10   14   30  Car  Car   HC    119.998
  18   14   30  Car  Car   HC    120.002
  10   15   19  Car  Car  Car    119.998
  10   15   31  Car  Car   HC    120.000
  19   15   31  Car  Car   HC    120.002
   6   16   11  Nar  Car  Car    120.001
   6   16   33  Nar  Car   HC    120.002
  11   16   33  Car  Car   HC    119.998
   7   17   11  Nar  Car  Car    119.998
   7   17   34  Nar  Car   HC    120.002
  11   17   34  Car  Car   HC    120.000
  14   18   20  Car  Car  Car    120.001
  14   18   35  Car  Car   HC    120.002
  20   18   35  Car  Car   HC    119.998
  15   19   20  Car  Car  Car    119.998
  15   19   36  Car  Car   HC    120.002
  20   19   36  Car  Car   HC    120.000
   5   20   18   O3  Car  Car    120.001
   5   20   19   O3  Car  Car    119.998
  18   20   19  Car  Car  Car    120.001
   6   21    7  Nar  Car  Nar    120.001
   6   21   37  Nar  Car   HC    120.001
   7   21   37  Nar  Car   HC    119.998
   1   22    2    F   C3    F     90.000
   1   22    3    F   C3    F     90.000
   1   22    5    F   C3   O3    179.974
   2   22    3    F   C3    F    179.974
   2   22    5    F   C3   O3     90.000
   3   22    5    F   C3   O3     90.000


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


CHIRAL ATOMS
  36   19   20   18    179.974