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Products Information


ID: 1701407989
Supplier:Focus Synthesis LLC.

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SMILES:N(CC(F)F)Cc1cc(Br)ccc1.Cl	
FORMULA: C9H11BrClF2N
MASS: 286.5441
EXACT MASS: 284.9731455
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      F   5      F   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3189     0.0000 
   C   3    2.0923     3.4020     0.0000 
   C   4    2.7236     4.0403     0.8220     0.0000 
   F   5    2.1022     0.8233     4.1464     4.8218     0.0000 
   F   6    1.4572     0.8250     3.4649     3.9729     1.4321     0.0000 
  Br   7    3.4849     4.8032     1.4260     0.8299     5.5636     4.7834 
  Cl   8    1.2851     2.0929     2.2911     2.5614     2.9006     1.6342 
   C   9    1.3112     2.6300     0.8219     1.4180     3.4044     2.6453 
   C  10    0.8249     0.8362     2.7276     3.4404     1.4375     1.4336 
   C  11    0.8233     2.0357     1.4260     2.1748     2.7384     2.2796 
   C  12    2.2700     3.4276     1.6576     1.4349     4.2509     3.0899 
   C  13    2.7970     4.0536     1.4381     0.8369     4.8699     3.8159 
   C  14    1.4457     2.6391     1.4378     1.6537     3.4603     2.3949 
   H  15    1.4034     1.5970     3.0002     3.3561     2.3269     0.9244 

             Br   7     Cl   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Br   7    0.0000 
  Cl   8    3.3912     0.0000 
   C   9    2.1755     1.5410     0.0000 
   C  10    4.1520     2.0156     2.0287     0.0000 
   C  11    2.8521     1.7509     0.8279     1.3070     0.0000 
   C  12    2.1947     1.4693     1.4250     3.0945     2.1786     0.0000 
   C  13    1.4467     2.2388     1.6441     3.5961     2.4720     0.8226 
   C  14    2.4836     0.9092     0.8271     2.2699     1.4260     0.8250 
   H  15    4.1852     0.8208     2.1970     1.8501     2.1338     2.2802 

              C  13      C  14      H  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.4293     0.0000 
   H  15    3.0592     1.7057     0.0000 



ATOMIC CHARGES
   N   1   -0.2073904196
   C   2    0.3357031639
   C   3    0.0038231585
   C   4    0.0342969242
   F   5   -0.1968009385
   F   6   -0.1968009385
  Br   7   -0.0490084829
  Cl   8   -0.1453996612
   C   9   -0.0043085256
   C  10    0.1612247578
   C  11    0.1151996381
   C  12    0.0002270035
   C  13    0.0066767033
   C  14   -0.0028420441
   H  15    0.1453996612


BOND ANGLES
  10    1   11   C3   N3   C3    104.931
   5    2   10    F   C3   C3    120.049
   6    2   10    F   C3   C3    119.306
   5    2    6    F   C3    F    120.645
   4    3    9  Car  Car  Car    119.214
   3    4    7  Car  Car   Br    119.368
   3    4   13  Car  Car  Car    120.196
   7    4   13   Br  Car  Car    120.435
   3    9   11  Car  Car   C3    119.622
   3    9   14  Car  Car  Car    121.369
  11    9   14   C3  Car  Car    119.009
   1   10    2   N3   C3   C3    105.117
   1   11    9   N3   C3  Car    105.137
  13   12   14  Car  Car  Car    120.337
   4   13   12  Car  Car  Car    119.674
   9   14   12  Car  Car  Car    119.210


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