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Products Information


ID: 1701407990
Supplier:Focus Synthesis LLC.

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SMILES:C(=O)(NCc1ccc(F)cc1)C(F)F	
FORMULA: C9H8F3NO
MASS: 203.1611
EXACT MASS: 203.0557985
INTERATOMIC DISTANCES

              C   1      N   2      C   3      O   4      C   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8191     0.0000 
   C   3    0.8269     1.3029     0.0000 
   O   4    0.8251     1.5259     1.4238     0.0000 
   C   5    1.2987     0.8232     2.0186     1.6375     0.0000 
   F   6    1.4374     2.0929     0.8263     1.6507     2.7296     0.0000 
   F   7    1.4279     1.4441     0.8249     2.1780     2.2665     1.4269 
   C   8    3.5857     2.7944     4.0387     4.0950     2.4659     4.8591 
   C   9    2.0193     1.3105     2.6135     2.4582     0.8249     3.3943 
   F  10    4.3974     3.5962     4.8116     4.9220     3.2937     5.6365 
   C  11    3.0913     2.2728     3.4186     3.7165     2.1802     4.2448 
   C  12    3.4309     2.7225     4.0236     3.7906     2.1728     4.8114 
   C  13    2.2698     1.4518     2.6332     2.9037     1.4281     3.4582 
   C  14    2.7152     2.0879     3.3812     2.9999     1.4219     4.1332 

              F   7      C   8      C   9      F  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   C   8    3.8059     0.0000 
   C   9    2.6329     1.6410     0.0000 
   F  10    4.5121     0.8278     2.4688     0.0000 
   C  11    3.0828     0.8259     1.4300     1.4300     0.0000 
   C  12    3.9601     0.8277     1.4178     1.4331     1.4348     0.0000 
   C  13    2.3912     1.4219     0.8288     2.1784     0.8219     1.6466 
   C  14    3.4475     1.4281     0.8166     2.1838     1.6554     0.8219 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.4289     0.0000 



ATOMIC CHARGES
   C   1    0.3090761098
   N   2   -0.1958059589
   C   3    0.3944291015
   O   4   -0.2672012732
   C   5    0.1416485663
   F   6   -0.1879611935
   F   7   -0.1879611935
   C   8    0.1401252412
   C   9   -0.0004169836
   F  10   -0.2041720939
   C  11    0.0293691411
   C  12    0.0293691411
   C  13   -0.0002493022
   C  14   -0.0002493022


BOND ANGLES
   2    1    3  Nam   C2   C3    104.667
   2    1    4  Nam   C2   O2    136.279
   3    1    4   C3   C2   O2    119.055
   1    2    5   C2  Nam   C3    104.517
   1    3    6   C2   C3    F    120.792
   1    3    7   C2   C3    F    119.631
   6    3    7    F   C3    F    119.577
   2    5    9  Nam   C3  Car    105.340
  10    8   12    F  Car  Car    119.914
  11    8   12  Car  Car  Car    120.383
  10    8   11    F  Car  Car    119.703
   5    9   13   C3  Car  Car    119.431
   5    9   14   C3  Car  Car    120.032
  13    9   14  Car  Car  Car    120.537
   8   11   13  Car  Car  Car    119.286
   8   12   14  Car  Car  Car    119.917
   9   13   11  Car  Car  Car    120.051
   9   14   12  Car  Car  Car    119.826


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