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2-iodo-4-(trifluoromethyl)aniline
2-iodo-4-(trifluoromethyl)aniline ID: AN-14108
CAS:163444-17-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Ic1cc(ccc1N)C(F)(F)F	2783322
FORMULA: C7H5F3IN
MASS: 287.0210
EXACT MASS: 286.9418818
INTERATOMIC DISTANCES

              I   1      F   2      F   3      F   4      N   5      C   6
              ------------------------------------------------------------------
   I   1    0.0000 
   F   2    4.3589     0.0000 
   F   3    4.0576     1.4142     0.0000 
   F   4    3.0880     1.4142     2.0000     0.0000 
   N   5    2.0000     5.0000     4.1231     4.1231     0.0000 
   C   6    2.6457     2.0000     1.4142     1.4142     3.0000     0.0000 
   C   7    1.7320     2.6457     2.3942     1.5060     2.6457     1.0000 
   C   8    3.0000     2.6458     1.5060     2.3942     2.6458     1.0001 
   C   9    1.7320     4.0000     3.1623     3.1623     1.0000     2.0000 
   C  10    1.0000     3.6055     3.1196     2.5036     1.7320     1.7320 
   C  11    2.6458     3.6056     2.5036     3.1197     1.7321     1.7321 
   C  12    3.4641     1.0000     1.0000     1.0000     4.0000     1.0000 
   H  13    1.8397     2.6008     2.6814     1.2564     3.1407     1.4157 
   H  14    3.6200     2.6009     1.2564     2.6815     3.1408     1.4158 
   H  15    3.1408     4.0601     2.8388     3.6974     1.8397     2.2901 
   H  16    2.6200     5.3371     4.3348     4.5759     0.6201     3.3533 
   H  17    1.7732     5.3371     4.5758     4.3348     0.6200     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     1.7321     0.0000 
   C  10    1.0000     2.0000     1.0000     0.0000 
   C  11    2.0000     1.0000     1.0001     1.7321     0.0000 
   C  12    1.7320     1.7321     3.0000     2.6457     2.6458     0.0000 
   H  13    0.6200     2.2901     2.2900     1.4158     2.6200     1.8396 
   H  14    2.2901     0.6200     2.2901     2.6200     1.4158     1.8397 
   H  15    2.6200     1.4158     1.4158     2.2901     0.6200     3.1408 
   H  16    3.1408     2.8292     1.4158     2.2901     1.8397     4.3433 
   H  17    2.8292     3.1408     1.4158     1.8397     2.2901     4.3433 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.2400     1.6200     0.0000 
   H  16    3.6739     3.2380     1.7320     0.0000 
   H  17    3.2380     3.6739     2.4522     1.0739     0.0000 



ATOMIC CHARGES
   I   1   -0.0419070039
   F   2   -0.1659022441
   F   3   -0.1659022441
   F   4   -0.1659022441
   N   5   -0.3571618218
   C   6    0.0559017774
   C   7   -0.0352020097
   C   8   -0.0483215951
   C   9    0.0378539079
   C  10    0.0345094390
   C  11   -0.0395071655
   C  12    0.4174531384
   H  13    0.0633929996
   H  14    0.0623618517
   H  15    0.0636318950
   H  16    0.1423506597
   H  17    0.1423506597


BOND ANGLES
   9    5   16  Car  Npl   HC    119.997
   9    5   17  Car  Npl   HC    120.002
  16    5   17   HC  Npl   HC    120.001
   7    6    8  Car  Car  Car    120.001
   7    6   12  Car  Car   C3    120.001
   8    6   12  Car  Car   C3    119.998
   6    7   10  Car  Car  Car    120.001
   6    7   13  Car  Car   HC    119.998
  10    7   13  Car  Car   HC    120.002
   6    8   11  Car  Car  Car    119.998
   6    8   14  Car  Car   HC    120.000
  11    8   14  Car  Car   HC    120.002
   5    9   10  Npl  Car  Car    120.001
   5    9   11  Npl  Car  Car    119.998
  10    9   11  Car  Car  Car    120.001
   1   10    7    I  Car  Car    120.001
   1   10    9    I  Car  Car    119.999
   7   10    9  Car  Car  Car    120.001
   8   11    9  Car  Car  Car    119.998
   8   11   15  Car  Car   HC    120.002
   9   11   15  Car  Car   HC    120.000
   2   12    3    F   C3    F     90.000
   2   12    4    F   C3    F     90.000
   2   12    6    F   C3  Car    179.974
   3   12    4    F   C3    F    179.974
   3   12    6    F   C3  Car     90.000
   4   12    6    F   C3  Car     90.000


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