Mrv1572004191603252D          

 12 11  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012073

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3

> <INCHI_KEY>
OCJKUQIPRNZDTK-UHFFFAOYSA-N

> <FORMULA>
C6H7F3O3

> <MOLECULAR_WEIGHT>
184.114

> <EXACT_MASS>
184.034728574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.480100933388076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4,4,4-trifluoro-3-oxobutanoate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.6335389033333332

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.052113008491403

> <JCHEM_PKA_STRONGEST_BASIC>
-7.121465937610864

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
33.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4,4,4-trifluoro-3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester

> <CAS>
372-31-6

> <SYNONYMS>
ethyl 4,4,4-trifluoroacetoacetate

$$$$