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5-trifluoromethylinicotinic acid
5-trifluoromethylinicotinic acid ID: API-9335
CAS:131747-40-5
Supplier:APIchem

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SMILES:FC(F)(F)c1cc(cnc1)C(=O)O	ChemMol.com
FORMULA: C7H4F3NO2
MASS: 191.1074
EXACT MASS: 191.0194130
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    5.2915     4.8440     4.0664     0.0000 
   O   5    4.3589     4.3814     2.9671     1.7320     0.0000 
   N   6    3.6055     2.5036     3.1196     3.0000     3.4641     0.0000 
   C   7    2.0000     1.4142     1.4142     3.4641     3.0000     1.7320 
   C   8    2.6458     2.3942     1.5060     2.6457     2.0000     2.0000 
   C   9    3.6056     3.1197     2.5036     1.7320     1.7320     1.7321 
   C  10    1.0000     1.0000     1.0000     4.3589     3.6056     2.6457 
   C  11    2.6457     1.5060     2.3942     3.6056     3.6055     1.0000 
   C  12    4.0000     3.1623     3.1623     2.0000     2.6458     1.0000 
   C  13    4.3589     4.0576     3.0880     1.0000     1.0000     2.6458 
   H  14    2.6009     2.6815     1.2564     2.8292     1.7732     2.6200 
   H  15    2.6008     1.2564     2.6814     4.2100     4.2100     1.4158 
   H  16    4.6200     3.7556     3.7556     1.7733     2.8292     1.4158 
   H  17    5.7745     5.4095     4.4929     0.6200     1.8397     3.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.7321     1.0000     0.0000 
   C  10    1.0000     1.7321     2.6458     0.0000 
   C  11    1.0000     1.7321     2.0000     1.7320     0.0000 
   C  12    2.0000     1.7321     1.0001     3.0000     1.7320     0.0000 
   C  13    2.6458     1.7320     1.0000     3.4641     3.0000     1.7321 
   H  14    1.4158     0.6200     1.4158     1.8397     2.2901     2.2901 
   H  15    1.4157     2.2901     2.6200     1.8396     0.6200     2.2900 
   H  16    2.6200     2.2901     1.4158     3.6200     2.2901     0.6200 
   H  17    4.0130     3.1407     2.2900     4.8708     4.2100     2.6200 

              C  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   C  13    0.0000 
   H  14    1.8397     0.0000 
   H  15    3.6200     2.8059     0.0000 
   H  16    1.8397     2.8059     2.8059     0.0000 
   H  17    1.4158     3.2380     4.8184     2.3716     0.0000 



ATOMIC CHARGES
   F   1   -0.1658457784
   F   2   -0.1658457784
   F   3   -0.1658457784
   O   4   -0.4770908287
   O   5   -0.2450765371
   N   6   -0.2618939620
   C   7    0.0736193319
   C   8   -0.0331918348
   C   9    0.0773963673
   C  10    0.4188326216
   C  11    0.0392342238
   C  12    0.0415428239
   C  13    0.3382901417
   H  14    0.0632064843
   H  15    0.0834964389
   H  16    0.0837633114
   H  17    0.2954087531


BOND ANGLES
  13    4   17   C2   O3   HO    120.002
  11    6   12  Car  Nar  Car    120.001
   8    7   10  Car  Car   C3    119.998
   8    7   11  Car  Car  Car    120.001
  10    7   11   C3  Car  Car    120.001
   7    8    9  Car  Car  Car    119.998
   7    8   14  Car  Car   HC    120.000
   9    8   14  Car  Car   HC    120.002
   8    9   12  Car  Car  Car    119.998
   8    9   13  Car  Car   C2    120.001
  12    9   13  Car  Car   C2    120.001
   1   10    2    F   C3    F     90.000
   1   10    3    F   C3    F     90.000
   1   10    7    F   C3  Car    179.974
   2   10    3    F   C3    F    179.974
   2   10    7    F   C3  Car     90.000
   3   10    7    F   C3  Car     90.000
   6   11    7  Nar  Car  Car    120.001
   6   11   15  Nar  Car   HC    120.002
   7   11   15  Car  Car   HC    119.998
   6   12    9  Nar  Car  Car    120.001
   6   12   16  Nar  Car   HC    120.001
   9   12   16  Car  Car   HC    119.998
   4   13    5   O3   C2   O2    120.001
   4   13    9   O3   C2  Car    120.001
   5   13    9   O2   C2  Car    119.999


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