9868
  -OEChem-05062420122D

  8  7  0     0  0  0  0  0  0999 V2000
    3.7320    0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
26.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGQAAAAAAAACAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,1-trifluoroethane

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,1-trifluoroethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,1-trifluoroethane

> <PUBCHEM_IUPAC_NAME>
1,1,1-trifluoroethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,1-tris(fluoranyl)ethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,1-trifluoroethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H3F3/c1-2(3,4)5/h1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UJPMYEOUBPIPHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
84.01868458

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3F3

> <PUBCHEM_MOLECULAR_WEIGHT>
84.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.01868458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$