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Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol
Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol ID: API-42791
CAS:918-21-8
Supplier:APIchem

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SMILES:FC(F)(F)C(O)(C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F	ChemMol.com
FORMULA: C6H2F12O2
MASS: 334.0597
EXACT MASS: 333.9863179
INTERATOMIC DISTANCES

              F   1      F   2      F   3      F   4      F   5      F   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.0000     0.0000 
   F   3    0.9999     1.7319     0.0000 
   F   4    3.0642     2.1518     3.3842     0.0000 
   F   5    1.6599     0.7483     2.1384     1.4142     0.0000 
   F   6    3.3829     2.6139     3.4607     0.8452     1.8794     0.0000 
   F   7    4.4997     4.3777     3.8349     3.8032     3.9664     3.0497 
   F   8    3.7875     3.9782     2.9254     4.1469     3.8032     3.5848 
   F   9    3.5029     3.1610     3.0899     2.3942     2.6458     1.6779 
   F  10    4.1358     4.4677     3.1932     4.8365     4.3813     4.3039 
   F  11    2.8245     3.3288     1.8401     4.2342     3.4253     3.9261 
   F  12    4.1357     4.2042     3.3415     4.0745     3.9312     3.4254 
   O  13    1.8999     2.3296     0.9936     3.3859     2.4496     3.2148 
   O  14    2.9595     2.4953     2.7224     1.7320     1.9318     1.1472 
   C  15    2.5236     2.5795     1.8436     2.9093     2.3942     2.5229 
   C  16    2.0000     1.7320     1.7321     2.0000     1.4142     1.8126 
   C  17    3.2767     3.5082     2.4078     3.8637     3.3859     3.3830 
   C  18    3.5082     3.4509     2.8378     3.2348     3.1196     2.6140 
   C  19    2.3863     1.6778     2.4953     1.0000     1.0000     1.0000 
   C  20    1.0001     1.0000     1.0000     2.3863     1.1737     2.5229 
   H  21    2.0232     2.6706     1.0233     3.9611     2.9210     3.8278 
   H  22    3.4941     2.9174     3.3281     1.6279     2.2647     0.8334 

              F   7      F   8      F   9      F  10      F  11      F  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.4143     0.0000 
   F   9    1.4142     2.0000     0.0000 
   F  10    2.0000     0.7320     2.7320     0.0000 
   F  11    2.7321     1.4142     2.7321     1.4142     0.0000 
   F  12    0.8631     0.5741     1.7605     1.1471     1.9696     0.0000 
   O  13    2.9093     1.9318     2.3942     2.2360     1.0000     2.3586 
   O  14    2.1298     2.4496     0.7321     3.1623     2.8285     2.3428 
   C  15    2.0000     1.4142     1.4142     2.0000     1.4143     1.6382 
   C  16    2.6458     2.3942     1.5060     3.0000     2.2362     2.5235 
   C  17    1.7320     0.5176     1.9318     1.0000     1.0001     0.9999 
   C  18    1.0000     1.0001     1.0000     1.7320     1.9319     0.8452 
   C  19    3.1196     3.2349     1.7321     3.8982     3.2349     3.2381 
   C  20    3.5529     3.0064     2.5038     3.4716     2.3428     3.2766 
   H  21    3.3411     2.1764     2.9807     2.2844     0.8744     2.6831 
   H  22    2.2171     2.8508     0.8733     3.5808     3.4005     2.6338 

              O  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.2361     0.0000 
   C  15    1.0001     1.4142     0.0000 
   C  16    1.4143     1.0000     1.0001     0.0000 
   C  17    1.4142     2.2361     1.0000     2.0000     0.0000 
   C  18    1.9319     1.5060     1.0000     1.7321     1.0000     0.0000 
   C  19    2.3942     1.0000     1.9319     1.0000     2.9093     2.3942 
   C  20    1.3434     1.9696     1.6383     1.0000     2.5235     2.5795 
   H  21    0.6200     2.8552     1.5680     2.0195     1.6848     2.4106 
   H  22    2.8529     0.6200     1.9934     1.5968     2.7199     1.8560 

              C  19      C  20      H  21      H  22
              --------------------------------------------
   C  19    0.0000 
   C  20    1.5321     0.0000 
   H  21    2.9807     1.7567     0.0000 
   H  22    1.2648     2.5257     3.4711     0.0000 



ATOMIC CHARGES
   F   1   -0.1671561013
   F   2   -0.1671561013
   F   3   -0.1671561013
   F   4   -0.1671561013
   F   5   -0.1671561013
   F   6   -0.1671561013
   F   7   -0.1671561013
   F   8   -0.1671561013
   F   9   -0.1671561013
   F  10   -0.1671561013
   F  11   -0.1671561013
   F  12   -0.1671561013
   O  13   -0.3707374058
   O  14   -0.3707374058
   C  15    0.3022208576
   C  16    0.3022208576
   C  17    0.4302693068
   C  18    0.4302693068
   C  19    0.4302693068
   C  20    0.4302693068
   H  21    0.2109145423
   H  22    0.2109145423


BOND ANGLES
  15   13   21   C3   O3   HO    150.011
  16   14   22   C3   O3   HO    160.002
  13   15   16   O3   C3   C3     90.000
  13   15   17   O3   C3   C3     89.997
  13   15   18   O3   C3   C3    149.999
  16   15   17   C3   C3   C3    179.974
  16   15   18   C3   C3   C3    120.001
  17   15   18   C3   C3   C3     60.001
  14   16   15   O3   C3   C3     89.997
  14   16   19   O3   C3   C3     60.001
  14   16   20   O3   C3   C3    160.003
  15   16   19   C3   C3   C3    149.999
  15   16   20   C3   C3   C3    110.000
  19   16   20   C3   C3   C3    100.001
  10   17   11    F   C3    F     89.997
  10   17   12    F   C3    F     69.999
  10   17   15    F   C3   C3    179.974
  11   17   12    F   C3    F    159.996
  11   17   15    F   C3   C3     90.003
  12   17   15    F   C3   C3    110.001
   7   18    8    F   C3    F     90.003
   7   18    9    F   C3    F     90.000
   7   18   15    F   C3   C3    179.974
   8   18    9    F   C3    F    179.974
   8   18   15    F   C3   C3     89.997
   9   18   15    F   C3   C3     90.000
   4   19    5    F   C3    F     90.000
   4   19    6    F   C3    F     49.999
   4   19   16    F   C3   C3    179.974
   5   19    6    F   C3    F    139.999
   5   19   16    F   C3   C3     90.000
   6   19   16    F   C3   C3    130.001
   1   20    2    F   C3    F     59.997
   1   20    3    F   C3    F     59.993
   1   20   16    F   C3   C3    179.974
   2   20    3    F   C3    F    119.990
   2   20   16    F   C3   C3    119.999
   3   20   16    F   C3   C3    120.010


TORSION ANGLES
  21   13   15   16    179.974
  21   13   15   17      0.026
  21   13   15   18      0.026
  22   14   16   15    179.974
  22   14   16   19      0.026
  22   14   16   20      0.026
  13   15   16   14    179.974
  13   15   16   19    179.974
  13   15   16   20      0.026
  17   15   16   14    179.974
  17   15   16   19    179.974
  17   15   16   20      0.026
  18   15   16   14      0.026
  18   15   16   19      0.026
  18   15   16   20    179.974
  13   15   17   10    179.974
  13   15   17   11      0.026
  13   15   17   12    179.974
  16   15   17   10    179.974
  16   15   17   11      0.026
  16   15   17   12    179.974
  18   15   17   10      0.026
  18   15   17   11    179.974
  18   15   17   12      0.026
  13   15   18    7      0.026
  13   15   18    8      0.026
  13   15   18    9    179.974
  16   15   18    7    179.974
  16   15   18    8    179.974
  16   15   18    9      0.026
  17   15   18    7      0.026
  17   15   18    8      0.026
  17   15   18    9    179.974
  14   16   19    4    179.974
  14   16   19    5    179.974
  14   16   19    6      0.026
  15   16   19    4    179.974
  15   16   19    5    179.974
  15   16   19    6      0.026
  20   16   19    4      0.026
  20   16   19    5      0.026
  20   16   19    6    179.974
  14   16   20    1      0.026
  14   16   20    2      0.026
  14   16   20    3    179.974
  15   16   20    1    179.974
  15   16   20    2    179.974
  15   16   20    3      0.026
  19   16   20    1      0.026
  19   16   20    2      0.026
  19   16   20    3    179.974