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(2-Fluoro-phenyl)-(octahydro-[1,6]n
(2-Fluoro-phenyl)-(octahydro-[1,6]n
ID: BP-11710
Supplier:BroadPharm

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SMILES:C(=O)(N1[C@H]2[C@H](CNCC2)CCC1)c1c(F)cccc1	
FORMULA: C15H19FN2O
MASS: 262.3226
EXACT MASS: 262.1481415
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6000     0.0000 
   C   3    0.6010     1.1096     0.0000 
   C   4    1.0398     0.6010     1.3285     0.0000 
   O   5    0.5997     0.9974     0.9986     1.5591     0.0000 
   C   6    1.0390     1.6262     0.6004     1.9211     1.1289     0.0000 
   C   7    1.5878     1.0398     1.9274     0.6000     2.0361     2.5171 
   N   8    2.1629     1.7995     2.2338     1.1985     2.7300     2.8177 
   C   9    1.0398     0.6010     1.6279     1.0416     1.1297     2.0606 
   C  10    1.1985     1.0375     1.1941     0.5975     1.7947     1.7798 
   F  11    1.2027     1.7893     1.0400     2.2229     0.9652     0.5964 
   C  12    1.0401     1.3292     0.5993     1.2668     1.5590     1.0400 
   C  13    2.0776     1.5863     2.3078     1.0378     2.5790     2.9082 
   C  14    1.7995     1.5869     1.7436     1.0375     2.3954     2.3009 
   C  15    1.5878     1.0398     2.1448     1.2021     1.7295     2.6251 
   C  16    1.8000     1.2000     2.2652     1.0398     2.1035     2.8169 
   C  17    1.5878     2.1439     1.0390     2.3355     1.7298     0.6010 
   C  18    1.5896     1.9292     1.0401     1.8363     2.0376     1.2027 
   C  19    1.8002     2.2651     1.1991     2.3007     2.1034     1.0400 
   H  20    0.6010     0.6010     0.7313     0.6000     1.1982     1.3287 
   H  21    2.1636     1.5878     2.5268     1.2000     2.5653     3.1146 

              C   7      N   8      C   9      C  10      F  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.0375     0.0000 
   C   9    1.2021     2.1639     0.0000 
   C  10    1.0378     1.0398     1.5869     0.0000 
   F  11    2.7886     3.2516     2.0734     2.2176     0.0000 
   C  12    1.8357     1.8556     1.9227     0.8715     1.5867     0.0000 
   C  13    0.5975     0.6010     1.7995     1.2000     3.2539     2.0712 
   C  14    1.1985     0.6000     2.0791     0.6010     2.7817     1.2954 
   C  15    1.0416     2.0791     0.6000     1.7995     2.6710     2.3370 
   C  16    0.6010     1.5869     1.0398     1.5863     2.9785     2.3015 
   C  17    2.9342     3.0547     2.6259     2.0585     1.0350     1.1997 
   C  18    2.3764     2.1997     2.5198     1.3538     1.7991     0.6010 
   C  19    2.8746     2.7899     2.8179     1.8895     1.5831     1.0389 
   H  20    1.2000     1.5863     1.2021     0.5975     1.6812     0.7481 
   H  21    0.6000     1.1985     1.5890     1.5865     3.3662     2.4197 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0398     0.0000 
   C  15    1.5869     2.1639     0.0000 
   C  16    1.0375     1.7995     0.6010     0.0000 
   C  17    3.2477     2.4852     3.1702     3.3025     0.0000 
   C  18    2.5264     1.6011     2.9367     2.8761     1.0400     0.0000 
   C  19    3.0838     2.1939     3.3031     3.3272     0.5993     0.6004 
   H  20    1.5865     1.1985     1.5890     1.5878     1.7376     1.3480 
   H  21    0.5975     1.5863     1.2021     0.6010     3.5333     2.9398 

              C  19      H  20      H  21
              ---------------------------------
   C  19    0.0000 
   H  20    1.7445     0.0000 
   H  21    3.4573     1.8000     0.0000 



ATOMIC CHARGES
   C   1    0.2508772495
   N   2   -0.2827024894
   C   3    0.0809678294
   C   4    0.0410513046
   O   5   -0.2698369903
   C   6    0.1444553756
   C   7    0.0091343004
   N   8   -0.2182784488
   C   9    0.0932637882
   C  10    0.0327743183
   F  11   -0.2040200243
   C  12    0.0067769923
   C  13    0.0859176501
   C  14    0.0900010854
   C  15    0.0212819993
   C  16    0.0004356861
   C  17    0.0297879122
   C  18    0.0002906265
   C  19    0.0023083035
   H  20    0.0510681029
   H  21    0.0344454282


BOND ANGLES
   2    1    3  Nam   C2  Car    135.000
   2    1    5  Nam   C2   O2    112.468
   3    1    5  Car   C2   O2    112.532
   1    2    4   C2  Nam   C3    119.944
   1    2    9   C2  Nam   C3    119.944
   4    2    9   C3  Nam   C3    120.113
   1    3    6   C2  Car  Car    119.714
   1    3   12   C2  Car  Car    120.101
   6    3   12  Car  Car  Car    120.185
   2    4    7  Nam   C3   C3    119.944
   2    4   10  Nam   C3   C3    119.917
   2    4   20  Nam   C3   HC     60.056
   7    4   10   C3   C3   C3    120.140
   7    4   20   C3   C3   HC    179.974
  10    4   20   C3   C3   HC     59.860
   3    6   11  Car  Car    F    120.679
   3    6   17  Car  Car  Car    119.714
  11    6   17    F  Car  Car    119.608
   4    7   13   C3   C3   C3    120.140
   4    7   16   C3   C3   C3    119.944
   4    7   21   C3   C3   HC    179.974
  13    7   16   C3   C3   C3    119.917
  13    7   21   C3   C3   HC     59.860
  16    7   21   C3   C3   HC     60.056
  13    8   14   C3   N3   C3    119.944
   2    9   15  Nam   C3   C3    119.944
   4   10   14   C3   C3   C3    119.917
   3   12   18  Car  Car  Car    120.101
   7   13    8   C3   C3   N3    119.917
   8   14   10   N3   C3   C3    119.944
   9   15   16   C3   C3   C3    119.944
   7   16   15   C3   C3   C3    120.113
   6   17   19  Car  Car  Car    120.090
  12   18   19  Car  Car  Car    119.702
  17   19   18  Car  Car  Car    120.208


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1    5    179.974
   9    2    1    3    179.974
   9    2    1    5      0.026
   6    3    1    2    179.974
   6    3    1    5      0.026
  12    3    1    2      0.026
  12    3    1    5    179.974
   7    4    2    1    179.974
   7    4    2    9      0.026
  10    4    2    1      0.026
  10    4    2    9    179.974
  20    4    2    1      0.026
  20    4    2    9    179.974
  11    6    3    1      0.026
  11    6    3   12    179.974
  17    6    3    1    179.974
  17    6    3   12      0.026
  13    7    4    2    179.974
  13    7    4   10      0.026
  13    7    4   20    180.000
  16    7    4    2      0.026
  16    7    4   10    179.974
  16    7    4   20    180.000
  21    7    4    2    180.000
  21    7    4   10    180.000
  21    7    4   20    180.000
  13    8   14   10      0.026
  15    9    2    1    179.974
  15    9    2    4      0.026
  14   10    4    2    179.974
  14   10    4    7      0.026
  14   10    4   20    179.974
  18   12    3    1    179.974
  18   12    3    6      0.026
   8   13    7    4      0.026
   8   13    7   16    179.974
   8   13    7   21    179.974
   8   14   10    4      0.026
  16   15    9    2      0.026
  15   16    7    4      0.026
  15   16    7   13    179.974
  15   16    7   21    179.974
  19   17    6    3      0.026
  19   17    6   11    179.974
  19   18   12    3      0.026
  17   19   18   12      0.026
  18   19   17    6      0.026
   9   15   16    7      0.026
   7   13    8   14      0.026


CHIRAL ATOMS
   7   13    8   14      0.026
   7   13    8   14      0.026