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Products Information


ID: 1701407992
Supplier:Focus Synthesis LLC.

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SMILES:C(=O)(NCc1cc(Br)ccc1)C(F)F	
FORMULA: C9H8BrF2NO
MASS: 264.0667
EXACT MASS: 262.9757323
INTERATOMIC DISTANCES

              C   1      N   2      C   3      O   4      C   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8243     0.0000 
   C   3    0.8299     1.3054     0.0000 
   O   4    0.8231     1.5231     1.4356     0.0000 
   C   5    1.3096     0.8335     2.0305     1.6311     0.0000 
   F   6    1.4290     2.0931     0.8299     1.6491     2.7333     0.0000 
   F   7    1.4284     1.4500     0.8147     2.1803     2.2823     1.4284 
   C   8    2.7230     2.0898     3.3863     2.9954     1.4201     4.1337 
   C   9    3.4408     2.7263     4.0295     3.7885     2.1752     4.8149 
   C  10    2.0273     1.3138     2.6192     2.4534     0.8273     3.3967 
  Br  11    4.1473     3.4822     4.7871     4.3996     2.8461     5.5510 
   C  12    3.0915     2.2678     3.4142     3.7062     2.1791     4.2441 
   C  13    3.5973     2.8006     4.0455     4.0949     2.4730     4.8670 
   C  14    2.2649     1.4418     2.6261     2.8877     1.4220     3.4532 

              F   7      C   8      C   9      C  10     Br  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   C   8    3.4564     0.0000 
   C   9    3.9712     0.8243     0.0000 
   C  10    2.6444     0.8140     1.4190     0.0000 
  Br  11    4.7753     1.4260     0.8231     2.1697     0.0000 
   C  12    3.0892     1.6480     1.4301     1.4249     2.1834     0.0000 
   C  13    3.8209     1.4292     0.8250     1.6457     1.4270     0.8301 
   C  14    2.3964     1.4211     1.6470     0.8201     2.4701     0.8273 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.4333     0.0000 



ATOMIC CHARGES
   C   1    0.3090761105
   N   2   -0.1958057604
   C   3    0.3944291015
   O   4   -0.2672012732
   C   5    0.1416621990
   F   6   -0.1879611935
   F   7   -0.1879611935
   C   8    0.0041423997
   C   9    0.0343067586
   C  10   -0.0000699216
  Br  11   -0.0490083581
   C  12    0.0002369456
   C  13    0.0066769508
   C  14   -0.0025227655


BOND ANGLES
   2    1    3  Nam   C2   C3    104.216
   2    1    4  Nam   C2   O2    135.211
   3    1    4   C3   C2   O2    120.573
   1    2    5   C2  Nam   C3    104.362
   1    3    6   C2   C3    F    118.854
   1    3    7   C2   C3    F    120.573
   6    3    7    F   C3    F    120.573
   2    5   10  Nam   C3  Car    104.564
   9    8   10  Car  Car  Car    120.035
   8    9   11  Car  Car   Br    119.910
   8    9   13  Car  Car  Car    120.121
  11    9   13   Br  Car  Car    119.969
   5   10    8   C3  Car  Car    119.813
   8   10   14  Car  Car  Car    120.838
   5   10   14   C3  Car  Car    119.348
  13   12   14  Car  Car  Car    119.719
   9   13   12  Car  Car  Car    119.543
  10   14   12  Car  Car  Car    119.745


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