Mrv1572004191601152D          

  9  8  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
    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
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004238

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3

> <INCHI_KEY>
KLXJPQNHFFMLIG-UHFFFAOYSA-N

> <FORMULA>
C4H7F3O2

> <MOLECULAR_WEIGHT>
144.093

> <EXACT_MASS>
144.039813954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.380277382954821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethoxy-2,2,2-trifluoroethan-1-ol

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.072229685

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.608096939129034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.365692848556278

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
24.241099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethoxy-2,2,2-trifluoroethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Chlorfenvinfos

> <CAS>
470-90-6

> <SYNONYMS>
Chlorfenvinphos

$$$$