22392675
  -OEChem-04262407122D

 11  9  0     0  0  0  0  0  0999 V2000
    0.0000    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22392675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACwAACAAAAAAAgBAACAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trifluoroacetic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trifluoroacetic acid;hydrate

> <PUBCHEM_IUPAC_NAME>
2,2,2-trifluoroacetic acid;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-tris(fluoranyl)ethanoic acid;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2HF3O2.H2O/c3-2(4,5)1(6)7;/h(H,6,7);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
XXMFJKNOJSDQBM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
132.00342844

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3F3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
132.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(F)(F)F)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(F)(F)F)O.O

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.00342844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$