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Products Information


ID: 1701407987
Supplier:Focus Synthesis LLC.

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SMILES:N(CC(F)F)Cc1ccc(F)cc1.Cl	
FORMULA: C9H11ClF3N
MASS: 225.6385
EXACT MASS: 225.0532117
INTERATOMIC DISTANCES

              N   1      C   2      C   3      F   4      F   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3005     0.0000 
   C   3    2.8012     4.0399     0.0000 
   F   4    1.4426     0.8159     3.8083     0.0000 
   F   5    2.1011     0.8410     4.8739     1.4370     0.0000 
   C   6    1.3092     2.6097     1.6510     2.6302     3.4008     0.0000 
   F   7    3.5912     4.8011     0.8152     4.5045     5.6400     2.4663 
  Cl   8    1.3341     2.1530     2.1729     1.7020     2.9786     1.5212 
   C   9    2.2734     3.4131     0.8268     3.0809     4.2541     1.4325 
   C  10    2.7198     4.0181     0.8379     3.9560     4.8166     1.4164 
   C  11    1.4534     2.6307     1.4237     2.3928     3.4696     0.8268 
   C  12    2.0942     3.3855     1.4417     3.4529     4.1460     0.8250 
   C  13    0.8242     0.8287     3.5980     1.4280     1.4401     2.0227 
   C  14    0.8224     2.0175     2.4752     2.2642     2.7357     0.8242 
   H  15    1.4060     1.6513     2.9887     0.9976     2.4032     2.1518 

              F   7     Cl   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
  Cl   8    2.8183     0.0000 
   C   9    1.4244     1.3960     0.0000 
   C  10    1.4346     2.5034     1.4363     0.0000 
   C  11    2.1705     0.8673     0.8212     1.6409     0.0000 
   C  12    2.1838     2.2592     1.6640     0.8183     1.4333     0.0000 
   C  13    4.3977     2.0786     3.0970     3.4328     2.2764     2.7247 
   C  14    3.2904     1.7667     2.1818     2.1706     1.4277     1.4274 
   H  15    3.6191     0.8159     2.2036     3.2890     1.6498     2.9525 

              C  13      C  14      H  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.3021     0.0000 
   H  15    1.8904     2.1165     0.0000 



ATOMIC CHARGES
   N   1   -0.2073906160
   C   2    0.3357031639
   C   3    0.1401249936
   F   4   -0.1968009385
   F   5   -0.1968009385
   C   6   -0.0046556249
   F   7   -0.2041720950
  Cl   8   -0.1453996612
   C   9    0.0293591965
   C  10    0.0293591965
   C  11   -0.0005685560
   C  12   -0.0005685560
   C  13    0.1612247570
   C  14    0.1151860175
   H  15    0.1453996612


BOND ANGLES
  13    1   14   C3   N3   C3    104.520
   4    2   13    F   C3   C3    120.519
   5    2   13    F   C3   C3    119.200
   4    2    5    F   C3    F    120.281
   7    3    9    F  Car  Car    120.325
   9    3   10  Car  Car  Car    119.260
   7    3   10    F  Car  Car    120.415
  11    6   14  Car  Car   C3    119.714
  12    6   14  Car  Car   C3    119.891
  11    6   12  Car  Car  Car    120.395
   3    9   11  Car  Car  Car    119.505
   3   10   12  Car  Car  Car    121.035
   6   11    9  Car  Car  Car    120.738
   6   12   10  Car  Car  Car    119.067
   1   13    2   N3   C3   C3    103.778
   1   14    6   N3   C3  Car    105.336


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