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Products Information


ID: 1701407877
Supplier:Focus Synthesis LLC.

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SMILES:C(=O)(C(Cc1cc(Br)ccc1)CC(F)F)O	
FORMULA: C11H11BrF2O2
MASS: 293.1046
EXACT MASS: 291.9910480
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4709     0.8266     0.0000 
   C   4    1.4235     0.8243     1.3908     0.0000 
   O   5    0.8268     1.4366     2.2154     1.6527     0.0000 
   C   6    1.7036     1.4192     0.8259     2.1504     2.5295     0.0000 
   C   7    2.1870     1.4355     1.5874     0.8337     2.4864     2.4128 
   C   8    1.4842     1.6319     1.4270     2.4547     2.2579     0.8197 
   O   9    0.8233     1.4247     1.7170     2.1755     1.4257     1.5264 
   C  10    2.2269     2.4499     2.1747     3.2726     2.9330     1.4189 
   F  11    2.4864     1.6614     1.3600     1.4426     2.9928     2.0954 
   F  12    2.8549     2.1833     2.4074     1.4314     2.9789     3.2326 
  Br  13    2.4933     2.9349     2.8407     3.7492     3.0389     2.1657 
   C  14    3.0249     2.8432     2.1782     3.5563     3.8411     1.4240 
   C  15    2.5293     2.1757     1.4271     2.8178     3.3551     0.8258 
   C  16    2.9141     2.9620     2.4762     3.7547     3.6747     1.6503 

              C   7      C   8      O   9      C  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.9303     0.0000 
   O   9    2.8602     0.9345     0.0000 
   C  10    3.7247     0.8180     1.5119     0.0000 
   F  11    0.8319     2.7850     2.9833     3.5052     0.0000 
   F  12    0.8201     3.7366     3.5915     4.5374     1.4314     0.0000 
  Br  13    4.3114     1.4137     1.6746     0.8222     4.1983     5.1022 
   C  14    3.6999     1.6411     2.5756     1.4199     3.1835     4.5014 
   C  15    2.8923     1.4264     2.2883     1.6451     2.3589     3.6862 
   C  16    4.0624     1.4300     2.2824     0.8285     3.6797     4.8819 

             Br  13      C  14      C  15      C  16
              --------------------------------------------
  Br  13    0.0000 
   C  14    2.1746     0.0000 
   C  15    2.4672     0.8247     0.0000 
   C  16    1.4322     0.8200     1.4312     0.0000 



ATOMIC CHARGES
   C   1    0.3648311363
   C   2    0.1133537284
   C   3    0.0377868636
   C   4    0.0838799779
   O   5   -0.2456542794
   C   6   -0.0211438406
   C   7    0.3191261798
   C   8    0.0024429069
   O   9   -0.2456542794
   C  10    0.0342532065
   F  11   -0.1984242427
   F  12   -0.1984242427
  Br  13   -0.0490090441
   C  14    0.0001828002
   C  15   -0.0042224615
   C  16    0.0066755908


BOND ANGLES
   2    1    5   C3  Cac O.co2    120.851
   2    1    9   C3  Cac O.co2    119.614
   5    1    9 O.co2  Cac O.co2    119.536
   1    2    3  Cac   C3   C3    125.884
   1    2    4  Cac   C3   C3    119.323
   3    2    4   C3   C3   C3    114.793
   2    3    6   C3   C3  Car    118.363
   2    4    7   C3   C3   C3    119.948
   3    6    8   C3  Car  Car    120.271
   3    6   15   C3  Car  Car    119.541
   8    6   15  Car  Car  Car    120.188
   4    7   11   C3   C3    F    120.018
   4    7   12   C3   C3    F    119.882
  11    7   12    F   C3    F    120.100
   6    8   10  Car  Car  Car    120.095
   8   10   13  Car  Car   Br    119.060
   8   10   16  Car  Car  Car    120.563
  13   10   16   Br  Car  Car    120.377
  15   14   16  Car  Car  Car    120.963
   6   15   14  Car  Car  Car    119.263
  10   16   14  Car  Car  Car    118.928


TORSION ANGLES
   3    2    1    5    179.974
   3    2    1    9      0.026
   4    2    1    5      0.026
   4    2    1    9    179.974
   6    3    2    1      0.026
   6    3    2    4    179.974
   7    4    2    1    179.974
   7    4    2    3      0.026
   8    6    3    2      0.026
  15    6    3    2    179.974
  11    7    4    2      0.026
  12    7    4    2    179.974
  10    8    6    3    179.974
  10    8    6   15      0.026
  13   10    8    6    179.974
  16   10    8    6      0.026
  16   14   15    6      0.026
  14   15    6    3    179.974
  14   15    6    8      0.026
  10   16   14   15      0.026
  14   16   10    8      0.026
  14   16   10   13    179.974


CHIRAL ATOMS
  14   16   10   13    179.974