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3-Amino-5-fluorobenzotrifluoride
3-Amino-5-fluorobenzotrifluoride ID: B184454
CAS:454-67-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(c1cc(cc(c1)F)N)(F)(F)F	
FORMULA: C7H5F4N
MASS: 179.1149
EXACT MASS: 179.0358120
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7417     0.0000 
   C   3    1.2822     0.7375     0.0000 
   C   4    1.2885     0.7483     1.2875     0.0000 
   C   5    1.9607     1.2822     0.7417     1.4859     0.0000 
   C   6    1.9648     1.2885     1.4859     0.7417     1.2875     0.0000 
   C   7    2.2292     1.4875     1.2859     1.2921     0.7396     0.7504 
   F   8    0.7447     1.2864     1.9614     1.4833     2.5686     2.2250 
   F   9    0.7411     1.2843     1.4833     1.9669     2.2250     2.5728 
   F  10    0.7458     1.4875     1.9632     1.9701     2.6760     2.6810 
   N  11    2.5743     1.9673     1.2921     2.2363     0.7504     1.9735 
   F  12    2.5785     1.9728     2.2326     1.2900     1.9693     0.7468 

              C   7      F   8      F   9      F  10      N  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   F   8    2.6790     0.0000 
   F   9    2.6780     1.2875     0.0000 
   F  10    2.9750     0.7504     0.7396     0.0000 
   N  11    1.2875     3.2400     2.6790     3.2400     0.0000 
   F  12    1.2958     2.6800     3.2425     3.2466     2.5833     0.0000 




ATOMIC CHARGES
   C   1    0.4186903158
   C   2    0.0749891693
   C   3    0.0220533146
   C   4    0.0335768550
   C   5    0.0912802944
   C   6    0.1414396928
   C   7    0.0476620189
   F   8   -0.1658560705
   F   9   -0.1658560705
   F  10   -0.1658560705
   N  11   -0.1279897580
   F  12   -0.2041336913


BOND ANGLES
   2    1    8  Car   C3    F    119.863
   2    1    9  Car   C3    F    120.021
   2    1   10  Car   C3    F    179.677
   8    1    9    F   C3    F    120.116
   8    1   10    F   C3    F     60.459
   9    1   10    F   C3    F     59.656
   1    2    3   C3  Car  Car    120.184
   1    2    4   C3  Car  Car    119.703
   3    2    4  Car  Car  Car    120.113
   2    3    5  Car  Car  Car    120.184
   2    4    6  Car  Car  Car    119.703
   3    5   11  Car  Car  Npl    119.982
   3    5    7  Car  Car  Car    120.466
   7    5   11  Car  Car  Npl    119.553
   4    6    7  Car  Car  Car    119.982
   4    6   12  Car  Car    F    120.143
   7    6   12  Car  Car    F    119.876
   5    7    6  Car  Car  Car    119.553


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