Mrv1652306031607462D          

 10  9  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
    0.8250    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
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    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  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044132

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCC(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H5F5O/c5-3(6,1-2-10)4(7,8)9/h10H,1-2H2

> <INCHI_KEY>
JPMHUDBOKDBBLG-UHFFFAOYSA-N

> <FORMULA>
C4H5F5O

> <MOLECULAR_WEIGHT>
164.075

> <EXACT_MASS>
164.026055596

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.684837909698023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,4,4,4-pentafluorobutan-1-ol

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.4074650036666663

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.758168546401166

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4671770778041298

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.831199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,4,4,4-pentafluorobutan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,3,4,4,4-Pentafluorobutan-1-ol

> <CAS>
54949-74-5

$$$$