Mrv1652306031606362D          

 18 17  0  0  0  0            999 V2000
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    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
    3.3000   -1.4289    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
    2.8875   -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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.2539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.6039    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043103

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H14Cl3F3O2/c1-8(2,5-7(17)18-3)6(11)4-9(12,13)10(14,15)16/h6H,4-5H2,1-3H3

> <INCHI_KEY>
BNTZFXLKSXUEBE-UHFFFAOYSA-N

> <FORMULA>
C10H14Cl3F3O2

> <MOLECULAR_WEIGHT>
329.57

> <EXACT_MASS>
328.0011473

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.783953716362237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.581203274333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.030471706091058

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.5672

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Heptanoic acid, 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethyl-, methyl ester

> <CAS>
72714-62-6

$$$$