Marvin  11210717042D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.8750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <ID>
CHEBI:42330

> <NAME>
2,2,2-trifluoroethanol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42324; CHEBI:30090

> <SYNONYM>
TRIFLUOROETHANOL; TFE; CF3CH2OH; beta,beta,beta-trifluoroethyl alcohol; 2,2,2-trifluoroethyl alcohol

> <IUPAC_NAME>
2,2,2-trifluoroethanol

> <FORMULA>
C2H3F3O

> <MASS>
100.03983

> <MONOISOTOPIC_MASS>
100.01360

> <CHARGE>
0

> <SMILES>
OCC(F)(F)F

> <INCHI>
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2

> <INCHIKEY>
RHQDFWAXVIIEBN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1733203

> <CAS_REGISTRY_NUMBER>
75-89-8

> <GMELIN_REGISTRY_NUMBER>
2532

> <CHEMIDPLUS>
75-89-8

> <DRUGBANK_ACCESSION>
DB03226

> <NIST_CHEMISTRY_WEBBOOK>
75-89-8

> <PDBECHEM_ACCESSION>
ETF

$$$$