Mrv1572004191603232D          

 11 10  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    0.8250    0.0000    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 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 F   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
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  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  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011957

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7F3O2/c1-4(2)5(10)11-3-6(7,8)9/h1,3H2,2H3

> <INCHI_KEY>
QTKPMCIBUROOGY-UHFFFAOYSA-N

> <FORMULA>
C6H7F3O2

> <MOLECULAR_WEIGHT>
168.115

> <EXACT_MASS>
168.039813954

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.825789489707981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trifluoroethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.262821408333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.849911739824926

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.8677

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trifluoroethyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propenoic acid, 2-methyl-, 2,2,2-trifluoroethyl ester

> <CAS>
352-87-4

$$$$