Mrv1572004191603292D          

  9  8  0  0  0  0            999 V2000
    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 C   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
    2.0625   -2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.8414    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
  2  1  1  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  1  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012303

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2

> <INCHI_KEY>
PSQZJKGXDGNDFP-UHFFFAOYSA-N

> <FORMULA>
C3H3F5O

> <MOLECULAR_WEIGHT>
150.048

> <EXACT_MASS>
150.010405532

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.7084960603878985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3,3,3-pentafluoropropan-1-ol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.1371618826666667

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.524556449635615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.88155900892938

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
18.379399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentafluoro-1-propanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Propanol, 2,2,3,3,3-pentafluoro-

> <CAS>
422-05-9

> <SYNONYMS>
1,1-Dihydroperfluoropropanol

> <TYPES>
PFAS

$$$$