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Products Information


ID: 1701407991
Supplier:Focus Synthesis LLC.

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SMILES:C(=O)(NCc1ccc(Br)cc1)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    0.8242     0.0000 
   C   3    0.8256     1.3064     0.0000 
   O   4    0.8272     1.5285     1.4298     0.0000 
   C   5    1.3095     0.8334     2.0293     1.6370     0.0000 
   F   6    1.4332     2.0959     0.8272     1.6532     2.7371     0.0000 
   F   7    1.4263     1.4462     0.8231     2.1814     2.2786     1.4289 
   C   8    3.5944     2.7970     4.0437     4.1000     2.4729     4.8646 
   C   9    2.0250     1.3102     2.6166     2.4587     0.8273     3.3967 
  Br  10    4.4063     3.5994     4.8175     4.9266     3.3001     5.6430 
   C  11    3.0972     2.2734     3.4225     3.7186     2.1865     4.2497 
   C  12    3.4471     2.7336     4.0382     3.7992     2.1808     4.8250 
   C  13    2.2794     1.4563     2.6425     2.9084     1.4362     3.4680 
   C  14    2.7269     2.0939     3.3906     3.0047     1.4240     4.1412 

              F   7      C   8      C   9     Br  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   C   8    3.8099     0.0000 
   C   9    2.6355     1.6456     0.0000 
  Br  10    4.5179     0.8273     2.4728     0.0000 
   C  11    3.0876     0.8219     1.4300     1.4309     0.0000 
   C  12    3.9754     0.8413     1.4288     1.4380     1.4446     0.0000 
   C  13    2.4020     1.4160     0.8250     2.1751     0.8185     1.6512 
   C  14    3.4563     1.4339     0.8230     2.1863     1.6570     0.8243 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.4270     0.0000 



ATOMIC CHARGES
   C   1    0.3090761098
   N   2   -0.1958059649
   C   3    0.3944291015
   O   4   -0.2672012732
   C   5    0.1416471688
   F   6   -0.1879611935
   F   7   -0.1879611935
   C   8    0.0345475305
   C   9   -0.0005286082
  Br  10   -0.0489991426
   C  11    0.0064273842
   C  12    0.0064273842
   C  13   -0.0020486516
   C  14   -0.0020486516


BOND ANGLES
   2    1    3  Nam   C2   C3    104.713
   2    1    4  Nam   C2   O2    135.514
   3    1    4   C3   C2   O2    119.773
   1    2    5   C2  Nam   C3    104.363
   1    3    6   C2   C3    F    120.255
   1    3    7   C2   C3    F    119.786
   6    3    7    F   C3    F    119.959
   2    5    9  Nam   C3  Car    104.173
  10    8   12   Br  Car  Car    119.039
  11    8   12  Car  Car  Car    120.581
  10    8   11   Br  Car  Car    120.379
   5    9   13   C3  Car  Car    120.732
   5    9   14   C3  Car  Car    119.291
  13    9   14  Car  Car  Car    119.977
   8   11   13  Car  Car  Car    119.359
   8   12   14  Car  Car  Car    118.831
   9   13   11  Car  Car  Car    120.939
   9   14   12  Car  Car  Car    120.312


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
   9    5    2    1    179.974
  10    8   12   14    179.974
  11    8   12   14      0.026
  13    9    5    2      0.026
  14    9    5    2    179.974
   8   11   13    9      0.026
   8   12   14    9      0.026
  11   13    9    5    179.974
  11   13    9   14      0.026
  12   14    9    5    179.974
  12   14    9   13      0.026
  12    8   11   13      0.026
  10    8   11   13    179.974