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2-(fluoromethyl)-6-nitro-3-(o-tolyl)quinazolin-4-one
2-(fluoromethyl)-6-nitro-3-(o-tolyl)quinazolin-4-one ID: AN-16469
CAS:56287-73-1
Supplier:AN PharmaTech Co Ltd

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SMILES:FCc1n(c2c(cccc2)C)c(=O)c2c(n1)ccc([N+](=O)[O-])c2	63792
FORMULA: C16H12FN3O3
MASS: 313.2832
EXACT MASS: 313.0862695
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    6.6308     4.6381     0.0000 
   O   4    6.6215     3.5264     1.7320     0.0000 
   N   5    2.6458     1.7320     5.2642     4.6492     0.0000 
   N   6    2.0000     3.0000     4.6558     4.6454     1.7320     0.0000 
   N   7    6.0693     3.6625     1.0001     0.9999     4.4272     4.0693 
   C   8    3.0000     2.0000     6.1484     5.3572     1.0001     2.6458 
   C   9    3.6056     1.7320     3.5322     3.0660     1.7320     1.7320 
   C  10    1.7321     2.6457     5.3634     5.0659     1.0000     1.0000 
   C  11    3.4641     1.0000     4.4234     3.6720     1.0000     2.0000 
   C  12    3.0000     2.6457     3.6785     3.6672     2.0000     1.0000 
   C  13    2.6457     3.0000     6.9963     6.3112     1.7321     3.0000 
   C  14    4.6265     2.0073     2.6864     2.0245     2.6799     2.6903 
   C  15    4.0000     1.7321     6.3046     5.2585     1.7321     3.4641 
   C  16    3.6231     3.5081     3.0659     3.5321     3.0416     1.7603 
   C  17    1.0000     3.4641     6.3176     6.0660     1.7321     1.7321 
   C  18    5.0693     3.0489     1.7321     1.7321     3.5321     3.0693 
   C  19    3.4641     3.6055     7.8764     7.0650     2.6458     4.0000 
   C  20    4.6402     3.6691     2.0246     2.6864     3.6766     2.7087 
   C  21    1.7320     3.6056     7.0712     6.6241     2.0000     2.6458 
   C  22    4.5826     2.6458     7.2689     6.1429     2.6458     4.3589 
   C  23    4.3589     3.4641     7.9989     6.9904     3.0000     4.5826 
   H  24    5.0498     1.7865     2.8754     1.8116     2.8620     3.1811 
   H  25    4.3433     1.2347     5.8704     4.7300     1.8397     3.5191 
   H  26    3.5020     4.0532     3.4292     4.0839     3.3912     1.8710 
   H  27    1.0812     3.8917     6.9362     6.6522     2.1829     2.3451 
   H  28    1.5967     3.1022     6.4122     5.9905     1.4156     2.0295 
   H  29    3.5191     4.2100     8.4007     7.6446     3.1408     4.3433 
   H  30    5.0701     4.2751     1.8116     2.8754     4.2806     3.2062 
   H  31    1.5200     3.1879     6.4585     6.0555     1.4956     2.0403 
   H  32    1.2346     4.0601     7.1876     6.8843     2.3716     2.6009 
   H  33    2.1114     4.0751     7.6852     7.2013     2.5559     3.2567 
   H  34    5.1927     2.8292     7.4611     6.2217     3.1408     4.8708 
   H  35    4.8707     4.0130     8.5862     7.5327     3.6200     5.1927 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    5.2623     0.0000 
   C   9    2.7152     2.6458     0.0000 
   C  10    4.6528     1.7321     2.0000     0.0000 
   C  11    3.5302     1.7321     1.0000     1.7320     0.0000 
   C  12    3.0693     3.0000     1.0000     1.7320     1.7320     0.0000 
   C  13    6.1506     1.0000     3.4641     2.0000     2.6458     3.6055 
   C  14    1.7701     3.4923     1.0417     3.0416     1.7603     1.7761 
   C  15    5.3519     1.0000     3.0000     2.6458     2.0000     3.6056 
   C  16    2.7152     4.0416     1.7761     2.6799     2.6903     1.0417 
   C  17    5.6381     2.0000     3.0000     1.0001     2.6458     2.6458 
   C  18    1.0000     4.4241     1.8001     3.6766     2.7087     2.0693 
   C  19    6.9942     1.7320     4.3589     3.0000     3.4641     4.5826 
   C  20    1.7702     4.6536     2.0693     3.5321     3.0693     1.8001 
   C  21    6.3149     1.7320     3.6055     1.7321     3.0000     3.4641 
   C  22    6.3034     1.7320     4.0000     3.4641     3.0000     4.5826 
   C  23    7.0619     2.0000     4.5826     3.6056     3.6055     5.0000 
   H  24    1.8858     3.5458     1.4559     3.3912     1.8710     2.3300 
   H  25    4.8970     1.4158     2.7430     2.8292     1.7732     3.4849 
   H  26    3.2148     4.3808     2.3300     2.8620     3.1811     1.4559 
   H  27    6.2477     2.1943     3.5888     1.5968     3.1512     3.2656 
   H  28    5.6608     1.4332     2.9561     1.0813     2.4059     2.8113 
   H  29    7.5385     2.2900     4.8707     3.3533     4.0130     5.0104 
   H  30    1.8859     5.2634     2.6893     4.0814     3.6893     2.3594 
   H  31    5.7152     1.5200     3.0148     1.1121     2.4825     2.8441 
   H  32    6.4925     2.2901     3.8242     1.8397     3.3533     3.5191 
   H  33    6.9182     2.1114     4.2047     2.3521     3.5505     4.0841 
   H  34    6.4767     2.2901     4.3433     4.0131     3.3533     5.0104 
   H  35    7.6401     2.6199     5.1927     4.2100     4.2100     5.6199 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3908     0.0000 
   C  15    1.7320     3.6231     0.0000 
   C  16    4.6204     2.0694     4.6265     0.0000 
   C  17    1.7320     4.0416     3.0000     3.4923     0.0000 
   C  18    5.2641     1.0416     4.6402     1.8001     4.6536     0.0000 
   C  19    1.0000     5.2242     2.0000     5.6064     2.6457     6.1488 
   C  20    5.3622     1.8001     5.0693     1.0416     4.4241     1.0416 
   C  21    1.0000     4.6204     2.6457     4.3908     1.0000     5.3622 
   C  22    2.0000     4.5978     1.0000     5.6113     3.6055     5.6239 
   C  23    1.7320     5.3125     1.7320     6.0416     3.4641     6.3060 
   H  24    4.5015     0.6199     3.5020     2.6893     4.3808     1.4558 
   H  25    2.2901     3.2185     0.6201     4.4631     3.3533     4.2555 
   H  26    4.8552     2.6893     5.0498     0.6199     3.5458     2.3593 
   H  27    1.6279     4.6283     3.1671     4.1032     0.6199     5.2667 
   H  28    1.1266     3.9786     2.4267     3.7552     0.6200     4.7046 
   H  29    1.4157     5.7713     2.6199     6.0136     2.8291     6.6691 
   H  30    5.9511     2.3594     5.6893     1.4559     4.9367     1.4559 
   H  31    1.1766     4.0409     2.5121     3.7761     0.5572     4.7550 
   H  32    1.6200     4.8617     3.2380     4.3589     0.8743     5.5139 
   H  33    1.1766     5.2093     2.9083     5.0067     1.5679     5.9720 
   H  34    2.6200     4.8313     1.4158     6.0212     4.2100     5.8708 
   H  35    2.2900     5.9005     2.2900     6.6615     4.0130     6.9029 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.3159     0.0000 
   C  21    1.7320     5.2641     0.0000 
   C  22    1.7320     6.0693     3.0000     0.0000 
   C  23    1.0000     6.6282     2.6457     1.0000     0.0000 
   H  24    5.2578     2.3593     4.8552     4.4323     5.2283     0.0000 
   H  25    2.6200     4.7876     3.1408     1.4158     2.2901     3.0199 
   H  26    5.8535     1.4558     4.5015     6.0159     6.3696     3.3092 
   H  27    2.3875     5.0429     0.6592     3.6167     3.3039     4.9399 
   H  28    2.0783     4.6113     0.6592     2.9898     2.8556     4.2380 
   H  29    0.6200     6.7761     1.8396     2.2900     1.4158     5.8341 
   H  30    6.9133     0.6201     5.8094     6.6893     7.2429     2.8788 
   H  31    2.1114     4.6441     0.6200     3.0634     2.9083     4.3084 
   H  32    2.2901     5.2981     0.6200     3.6200     3.2380     5.1603 
   H  33    1.5200     5.8841     0.6200     3.0634     2.5121     5.4178 
   H  34    2.2901     6.4005     3.6200     0.6200     1.4158     4.5910 
   H  35    1.4158     7.2431     3.1407     1.4157     0.6200     5.7910 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.9405     0.0000 
   H  27    3.6052     4.1318     0.0000 
   H  28    2.8284     3.8984     0.7971     0.0000 
   H  29    3.2400     6.2132     2.4458     2.3361     0.0000 
   H  30    5.4047     1.6658     5.5512     5.1626     7.3620     0.0000 
   H  31    2.9171     3.9055     0.7086     0.0893     2.3470     5.1906 
   H  32    3.7058     4.3836     0.2558     0.9599     2.2900     5.8070 
   H  33    3.4625     5.1032     1.0657     1.2767     1.4244     6.4285 
   H  34    1.6200     6.4597     4.2354     3.5973     2.8059     7.0189 
   H  35    2.8059     6.9874     3.7988     3.4161     1.6200     7.8586 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2400     0.8768     0.0000 
   H  34    3.6727     4.2400     3.6727     0.0000 
   H  35    3.4624     3.7058     2.9170     1.6199     0.0000 



ATOMIC CHARGES
   F   1   -0.2408094042
   O   2   -0.2665608488
   O   3   -0.5760390938
   O   4    0.0414411939
   N   5   -0.2620159700
   N   6   -0.2304658996
   N   7    0.0796157331
   C   8    0.0541183312
   C   9    0.0716428058
   C  10    0.1485352331
   C  11    0.2665538812
   C  12    0.0787020719
   C  13   -0.0264723283
   C  14    0.0299582351
   C  15   -0.0374368971
   C  16   -0.0290932209
   C  17    0.1481547704
   C  18    0.2740092880
   C  19   -0.0568762152
   C  20    0.0176304231
   C  21   -0.0377490909
   C  22   -0.0597852970
   C  23   -0.0613837013
   H  24    0.0693520771
   H  25    0.0638291791
   H  26    0.0641018157
   H  27    0.0696668493
   H  28    0.0696668493
   H  29    0.0620838858
   H  30    0.0685829902
   H  31    0.0278175065
   H  32    0.0278175065
   H  33    0.0278175065
   H  34    0.0618219281
   H  35    0.0617679059


BOND ANGLES
   8    5   10  Car  Nar  Car    119.998
   8    5   11  Car  Nar  Car    120.001
  10    5   11  Car  Nar  Car    120.001
  10    6   12  Car  Nar  Car    119.999
   3    7    4   O-  Ntr   O2    119.997
   3    7   18   O-  Ntr  Car    119.996
   4    7   18   O2  Ntr  Car    120.006
   5    8   13  Nar  Car  Car    120.001
   5    8   15  Nar  Car  Car    119.998
  13    8   15  Car  Car  Car    120.001
  11    9   12  Car  Car  Car    120.001
  11    9   14  Car  Car  Car    119.116
  12    9   14  Car  Car  Car    120.884
   5   10    6  Nar  Car  Nar    120.001
   5   10   17  Nar  Car   C3    119.998
   6   10   17  Nar  Car   C3    120.001
   2   11    5   O2  Car  Nar    120.001
   2   11    9   O2  Car  Car    120.001
   5   11    9  Nar  Car  Car    119.999
   6   12    9  Nar  Car  Car    120.001
   6   12   16  Nar  Car  Car    119.116
   9   12   16  Car  Car  Car    120.884
   8   13   19  Car  Car  Car    119.999
   8   13   21  Car  Car   C3    120.001
  19   13   21  Car  Car   C3    120.001
   9   14   18  Car  Car  Car    119.554
   9   14   24  Car  Car   HC    120.218
  18   14   24  Car  Car   HC    120.228
   8   15   22  Car  Car  Car    120.001
   8   15   25  Car  Car   HC    119.997
  22   15   25  Car  Car   HC    120.002
  12   16   20  Car  Car  Car    119.554
  12   16   26  Car  Car   HC    120.218
  20   16   26  Car  Car   HC    120.228
   1   17   10    F   C3  Car    119.998
   1   17   27    F   C3   HC     79.995
   1   17   28    F   C3   HC    160.004
  10   17   27  Car   C3   HC    160.007
  10   17   28  Car   C3   HC     79.998
  27   17   28   HC   C3   HC     80.009
   7   18   14  Ntr  Car  Car    120.213
   7   18   20  Ntr  Car  Car    120.224
  14   18   20  Car  Car  Car    119.563
  13   19   23  Car  Car  Car    120.001
  13   19   29  Car  Car   HC    119.998
  23   19   29  Car  Car   HC    120.002
  16   20   18  Car  Car  Car    119.563
  16   20   30  Car  Car   HC    120.217
  18   20   30  Car  Car   HC    120.221
  13   21   31  Car   C3   HC     90.000
  13   21   32  Car   C3   HC    179.974
  13   21   33  Car   C3   HC     90.000
  31   21   32   HC   C3   HC     90.000
  31   21   33   HC   C3   HC    179.974
  32   21   33   HC   C3   HC     90.000
  15   22   23  Car  Car  Car    119.999
  15   22   34  Car  Car   HC    120.001
  23   22   34  Car  Car   HC    120.001
  19   23   22  Car  Car  Car    120.001
  19   23   35  Car  Car   HC    120.002
  22   23   35  Car  Car   HC    119.998


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