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3-amino-4-fluoro-benzonitrile
3-amino-4-fluoro-benzonitrile ID: AN-14097
CAS:859855-53-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(N)cc(cc1)C#N	15251694
FORMULA: C7H5FN2
MASS: 136.1264
EXACT MASS: 136.0436764
INTERATOMIC DISTANCES

              F   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   N   2    2.0000     0.0000 
   N   3    5.0000     4.3589     0.0000 
   C   4    1.7320     1.0000     3.6056     0.0000 
   C   5    2.6458     1.7321     2.6457     1.0001     0.0000 
   C   6    1.0000     1.7320     4.0000     1.0000     1.7321     0.0000 
   C   7    3.0000     2.6458     2.0000     1.7321     1.0000     2.0000 
   C   8    1.7320     2.6457     3.6055     1.7320     2.0000     1.0000 
   C   9    2.6457     3.0000     2.6458     2.0000     1.7321     1.7320 
   C  10    4.0000     3.4641     1.0000     2.6458     1.7320     3.0000 
   H  11    3.1408     1.8397     2.6008     1.4158     0.6200     2.2901 
   H  12    1.8397     3.1407     4.0601     2.2900     2.6200     1.4158 
   H  13    3.1407     3.6200     2.6009     2.6200     2.2901     2.2901 
   H  14    2.6200     0.6201     4.3318     1.4158     1.8397     2.2901 
   H  15    1.7732     0.6200     4.9340     1.4158     2.2901     1.8397 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     1.0000     0.0000 
   C  10    1.0000     2.6458     1.7321     0.0000 
   H  11    1.4158     2.6200     2.2901     1.8397     0.0000 
   H  12    2.2901     0.6200     1.4157     3.1408     3.2400     0.0000 
   H  13    1.4158     1.4158     0.6200     1.8397     2.8059     1.6199 
   H  14    2.8292     3.1408     3.3533     3.5191     1.7320     3.6739 
   H  15    3.1408     2.8292     3.3533     4.0130     2.4522     3.2380 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    3.9665     0.0000 
   H  15    3.9665     1.0739     0.0000 



ATOMIC CHARGES
   F   1   -0.2035612788
   N   2   -0.3557206857
   N   3   -0.1908683965
   C   4    0.0614583219
   C   5   -0.0208555518
   C   6    0.1439845807
   C   7    0.0536836593
   C   8   -0.0234057628
   C   9   -0.0415228286
   C  10    0.0992148890
   H  11    0.0649600365
   H  12    0.0647090839
   H  13    0.0631209236
   H  14    0.1424015046
   H  15    0.1424015046


BOND ANGLES
   4    2   14  Car  Npl   HC    119.997
   4    2   15  Car  Npl   HC    120.002
  14    2   15   HC  Npl   HC    120.001
   2    4    5  Npl  Car  Car    119.998
   2    4    6  Npl  Car  Car    120.001
   5    4    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    119.998
   4    5   11  Car  Car   HC    120.000
   7    5   11  Car  Car   HC    120.002
   1    6    4    F  Car  Car    119.999
   1    6    8    F  Car  Car    120.001
   4    6    8  Car  Car  Car    120.001
   5    7    9  Car  Car  Car    119.998
   5    7   10  Car  Car   C1    120.001
   9    7   10  Car  Car   C1    120.001
   6    8    9  Car  Car  Car    120.001
   6    8   12  Car  Car   HC    120.002
   9    8   12  Car  Car   HC    119.998
   7    9    8  Car  Car  Car    120.001
   7    9   13  Car  Car   HC    119.998
   8    9   13  Car  Car   HC    120.001
   3   10    7   N1   C1  Car    179.974


TORSION ANGLES
  14    2    4    5      0.026
  14    2    4    6    179.974
  15    2    4    5    179.974
  15    2    4    6      0.026
   2    4    5    7    179.974
   2    4    5   11      0.026
   6    4    5    7      0.026
   6    4    5   11    179.974
   2    4    6    1      0.026
   2    4    6    8    179.974
   5    4    6    1    179.974
   5    4    6    8      0.026
   4    5    7    9      0.026
   4    5    7   10    179.974
  11    5    7    9    179.974
  11    5    7   10      0.026
   1    6    8    9    179.974
   1    6    8   12      0.026
   4    6    8    9      0.026
   4    6    8   12    179.974
   5    7    9    8      0.026
   5    7    9   13    179.974
  10    7    9    8    179.974
  10    7    9   13      0.026
   5    7   10    3    179.974
   9    7   10    3      0.026
   6    8    9    7      0.026
   6    8    9   13    179.974
  12    8    9    7    179.974
  12    8    9   13      0.026