9845
  -OEChem-05231307072D

 13 12  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.5490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgMcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAAAAgBAACAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid (2,2,2-trifluoro-1-oxoethyl) ester

> <PUBCHEM_IUPAC_NAME>
(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-tris(fluoranyl)ethanoyl 2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid (2,2,2-trifluoroacetyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10

> <PUBCHEM_IUPAC_INCHIKEY>
QAEDZJGFFMLHHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
209.975163

> <PUBCHEM_MOLECULAR_FORMULA>
C4F6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
210.031419

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

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

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.975163

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$