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4-Bromo-2-fluoro-5-(trifluoromethyl)aniline
4-Bromo-2-fluoro-5-(trifluoromethyl)aniline ID: API-28779
CAS:104460-70-0
Supplier:APIchem

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SMILES:Nc1c(cc(c(c1)C(F)(F)F)Br)F	ChemMol.com
FORMULA: C7H4BrF4N
MASS: 258.0110
EXACT MASS: 256.9463240
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    4.0295     2.6379     1.5230     0.0000 
   C   5    4.5689     3.0460     2.6379     1.5230     0.0000 
   C   6    4.0294     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    2.6379     1.5230     2.6379     3.0460     2.6379     1.5230 
   C   8    5.2758     4.0295     4.5690     4.0295     2.6379     1.5230 
   F   9    5.4912     4.5690     5.4913     5.2758     4.0295     2.6379 
   F  10    6.6385     5.4912     6.0920     5.4912     4.0295     3.0460 
   F  11    6.6385     5.2758     5.4912     4.5689     3.0460     2.6379 
   F  12    3.0460     2.6379     1.5230     2.6379     4.0294     4.5689 
  Br  13    6.0920     4.5690     4.0295     2.6379     1.5230     2.6379 

              C   7      C   8      F   9      F  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6379     0.0000 
   F   9    3.0460     1.5230     0.0000 
   F  10    4.0294     1.5230     1.5230     0.0000 
   F  11    4.0294     1.5230     2.6379     1.5230     0.0000 
   F  12    4.0295     6.0920     6.9792     7.6149     6.9792     0.0000 
  Br  13    4.0295     3.0460     4.5690     4.0295     2.6379     5.2758 

             Br  13
              -----------
  Br  13    0.0000 



ATOMIC CHARGES
   N   1   -0.1257104205
   C   2    0.1163954166
   C   3    0.1572105764
   C   4    0.0376730138
   C   5    0.0407777591
   C   6    0.0791066491
   C   7    0.0246977155
   C   8    0.4190793407
   F   9   -0.1658389107
   F  10   -0.1658389107
   F  11   -0.1658389107
   F  12   -0.2027309529
  Br  13   -0.0489823659


BOND ANGLES
   1    2    3  Npl  Car  Car    120.001
   1    2    7  Npl  Car  Car    120.000
   3    2    7  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    119.999
   2    3   12  Car  Car    F    120.001
   4    3   12  Car  Car    F    120.000
   3    4    5  Car  Car  Car    120.000
   4    5    6  Car  Car  Car    120.001
   4    5   13  Car  Car   Br    120.000
   6    5   13  Car  Car   Br    119.999
   5    6    7  Car  Car  Car    120.001
   5    6    8  Car  Car   C3    119.999
   7    6    8  Car  Car   C3    120.000
   2    7    6  Car  Car  Car    120.000
   9    8   10    F   C3    F     59.999
   9    8   11    F   C3    F    120.001
   6    8    9  Car   C3    F    119.999
  10    8   11    F   C3    F     60.002
   6    8   10  Car   C3    F    179.974
   6    8   11  Car   C3    F    120.000


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