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Products Information


ID: 1701407880
Supplier:Focus Synthesis LLC.

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SMILES:N1(CC(NCC(F)F)CCC1)C	
FORMULA: C8H16F2N2
MASS: 178.2228
EXACT MASS: 178.1281550
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.1779     0.0000 
   C   3    3.1046     1.3189     0.0000 
   C   4    0.8296     1.4166     2.2758     0.0000 
   C   5    2.2743     0.8250     0.8305     1.4460     0.0000 
   C   6    1.4254     0.8269     2.0399     0.8168     1.3148     0.0000 
   F   7    3.4009     1.2693     0.8267     2.5931     1.3164     2.0962 
   F   8    3.9313     2.0399     0.8269     3.1023     1.6574     2.8196 
   C   9    0.8341     2.4756     3.6136     1.4376     2.8085     1.6487 
   C  10    0.8250     2.8554     3.5740     1.4388     2.7617     2.1820 
   C  11    1.4379     2.1811     3.4587     1.6533     2.7343     1.4250 
   C  12    1.6542     1.4292     2.7426     1.4271     2.0982     0.8233 
   H  13    3.4246     2.0326     0.8250     2.6349     1.3117     2.6265 

              F   7      F   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.0029     0.0000 
   C   9    3.7449     4.4243     0.0000 
   C  10    4.0027     4.3899     1.4342     0.0000 
   C  11    3.4062     4.2184     0.8292     2.1902     0.0000 
   C  12    2.6073     3.4629     1.4316     2.4792     0.8233     0.0000 
   H  13    1.5954     1.0094     4.0586     3.7274     4.0437     3.4014 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
   N   1   -0.2703180317
   N   2   -0.2126905039
   C   3    0.2626986490
   C   4    0.0896707399
   C   5    0.1509249671
   C   6    0.0889407736
   F   7   -0.2070418953
   F   8   -0.2070418953
   C   9    0.0722227894
   C  10    0.0896705290
   C  11    0.0188048090
   C  12    0.0202342260
   H  13    0.1039248431


BOND ANGLES
   4    1    9   C3   N3   C3    119.546
   4    1   10   C3   N3   C3    120.816
   9    1   10   C3   N3   C3    119.638
   5    2    6   C3   N3   C3    105.485
   5    3    7   C3   C3    F    105.187
   5    3    8   C3   C3    F    179.859
   5    3   13   C3   C3   HC    104.811
   7    3    8    F   C3    F     74.672
   7    3   13    F   C3   HC    150.002
   8    3   13    F   C3   HC     75.330
   1    4    6   N3   C3   C3    119.939
   2    5    3   N3   C3   C3    105.626
   2    6    4   N3   C3   C3    119.046
   2    6   12   N3   C3   C3    120.009
   4    6   12   C3   C3   C3    120.945
   1    9   11   N3   C3   C3    119.638
   9   11   12   C3   C3   C3    120.069
   6   12   11   C3   C3   C3    119.863


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


CHIRAL ATOMS
  11   12    6    4      0.026