Mrv1652306031606432D          

 14 13  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043227

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(F)(F)C(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C5H4F8O/c1-14-5(12,13)2(3(6,7)8)4(9,10)11/h2H,1H3

> <INCHI_KEY>
AQHKYFLVHBIQMS-UHFFFAOYSA-N

> <FORMULA>
C5H4F8O

> <MOLECULAR_WEIGHT>
232.073

> <EXACT_MASS>
232.013440053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.748094543604516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.7951529253333334

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5164258714960335

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
29.035199999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane

> <CAS>
382-26-3

> <TYPES>
PFAS; PMT

$$$$