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4-CHLORO-2-(TRIFLUOROMETHYL)QUINOLINE
4-CHLORO-2-(TRIFLUOROMETHYL)QUINOLINE
ID: BP-11155
CAS:1701-24-2
Supplier:BroadPharm

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SMILES:n1c(C(F)(F)F)cc(c2c1cccc2)Cl	
FORMULA: C10H5ClF3N
MASS: 231.6016
EXACT MASS: 231.0062615
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.4766     0.0000 
   C   3    2.5425     1.4316     0.0000 
   C   4    2.5412     1.4583     2.4789     0.0000 
   C   5    2.8459     2.4769     3.7833     1.4534     0.0000 
   C   6    1.4538     2.5418     3.8607     2.9387     2.4612     0.0000 
   C   7    2.5039     2.9260     4.3576     2.5629     1.4415     1.4294 
   F   8    2.8663     2.4182     1.3875     3.7403     4.8951     4.3194 
   F   9    3.7687     2.3912     1.3853     2.7305     4.1831     4.9315 
   F  10    3.8172     2.6257     1.2750     3.3151     4.7406     5.1217 
  Cl  11    4.3002     3.8009     4.9650     2.4866     1.4544     3.7803 
   C  12    3.8183     4.3676     5.7991     3.8798     2.5250     2.4824 
   C  13    2.5001     3.8537     5.0423     4.3792     3.7869     1.4406 
   C  14    4.3651     5.2755     6.6791     5.0879     3.8539     2.9114 
   C  15    3.8713     5.0877     6.3815     5.3040     4.3552     2.5459 

              C   7      F   8      F   9      F  10     Cl  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   F   8    5.1678     0.0000 
   F   9    5.1126     2.4672     0.0000 
   F  10    5.5107     1.8844     0.8221     0.0000 
  Cl  11    2.4807     6.1916     5.0539     5.7337     0.0000 
   C  12    1.4415     6.5786     6.5189     6.9447     2.8922     0.0000 
   C  13    2.4849     5.2087     6.2302     6.3172     4.9656     2.8629 
   C  14    2.5251     7.2307     7.5809     7.9012     4.3418     1.4497 
   C  15    2.9138     6.6638     7.4770     7.6513     5.2102     2.4933 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.5168     0.0000 
   C  15    1.4897     1.4375     0.0000 



ATOMIC CHARGES
   N   1   -0.2413288428
   C   2    0.1534039220
   C   3    0.4348618099
   C   4    0.0344914082
   C   5    0.0605402580
   C   6    0.0820067420
   C   7    0.0282549408
   F   8   -0.1644008658
   F   9   -0.1644008658
   F  10   -0.1644008658
  Cl  11   -0.0821520137
   C  12    0.0023392740
   C  13    0.0191154487
   C  14    0.0001245055
   C  15    0.0015451448


BOND ANGLES
   2    1    6  Car  Nar  Car    120.312
   1    2    3  Nar  Car   C3    121.904
   1    2    4  Nar  Car  Car    119.965
   3    2    4   C3  Car  Car    118.131
   2    3    8  Car   C3    F    118.131
   2    3    9  Car   C3    F    116.172
   2    3   10  Car   C3    F    151.869
   8    3    9    F   C3    F    125.697
   8    3   10    F   C3    F     90.000
   9    3   10    F   C3    F     35.697
   2    4    5  Car  Car  Car    116.565
   7    5   11  Car  Car   Cl    117.876
   4    5    7  Car  Car  Car    124.575
   4    5   11  Car  Car   Cl    117.550
   1    6    7  Nar  Car  Car    120.557
   1    6   13  Nar  Car  Car    119.483
   7    6   13  Car  Car  Car    119.959
   5    7    6  Car  Car  Car    118.027
   5    7   12  Car  Car  Car    122.279
   6    7   12  Car  Car  Car    119.694
   7   12   14  Car  Car  Car    121.701
   6   13   15  Car  Car  Car    120.634
  12   14   15  Car  Car  Car    119.438
  13   15   14  Car  Car  Car    118.573


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