21914086
  -OEChem-05112409512D

 10  8  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  5  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
    1.2990    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
    1.8360    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    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
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21914086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
77.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACwAACAAAAAAAgBAACAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trifluoroacetate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetate;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trifluoroacetate;hydrate

> <PUBCHEM_IUPAC_NAME>
2,2,2-trifluoroacetate;hydrate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetate;hydrate

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

> <PUBCHEM_IUPAC_INCHIKEY>
XXMFJKNOJSDQBM-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
130.99560341

> <PUBCHEM_MOLECULAR_FORMULA>
C2H2F3O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
131.03

> <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>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.99560341

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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

$$$$