Mrv1572004191603212D          

 11 11  0  0  0  0            999 V2000
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    1.9494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    0.7871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    2.0511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    1.9494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.7871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    2.1840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011794

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1(CO1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H2F6O/c5-3(6,7)2(1-11-2)4(8,9)10/h1H2

> <INCHI_KEY>
NYZSKEULTVZUAW-UHFFFAOYSA-N

> <FORMULA>
C4H2F6O

> <MOLECULAR_WEIGHT>
180.049

> <EXACT_MASS>
180.000983662

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.821372997914812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(trifluoromethyl)oxirane

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.846752749333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.317524721592736

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
21.503499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-bis(trifluoromethyl)oxirane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Oxirane, 2,2-bis(trifluoromethyl)-

> <CAS>
31898-68-7

$$$$