Mrv1652306031607482D          

 15 14  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
    2.4750   -0.0000    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
    3.3000   -0.0000    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   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    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
    0.8250    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  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010496

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3

> <INCHI_KEY>
OKIYQFLILPKULA-UHFFFAOYSA-N

> <FORMULA>
C5H3F9O

> <MOLECULAR_WEIGHT>
250.064

> <EXACT_MASS>
250.004018184

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.110827307210224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.329069798

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.544747012300146

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
28.363700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Butane, 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxy-

> <CAS>
163702-07-6

> <SYNONYMS>
Methyl Nonafluorobutyl Ether

$$$$