Mrv1652306031607442D          

 19 18  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
    1.2375   -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
    0.5230    1.1270    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
    1.9520   -0.3020    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
    0.9355    1.8414    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
   -0.1914    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    1.9475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    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
    0.9355   -1.8414    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
    0.0000    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  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  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  1  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014939

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C(F)(F)C(=O)C(F)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18

> <INCHI_KEY>
RMLFHPWPTXWZNJ-UHFFFAOYSA-N

> <FORMULA>
C6F12O

> <MOLECULAR_WEIGHT>
316.046

> <EXACT_MASS>
315.975752576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.338016405717335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.211201581999999

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.49329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Pentanone, 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)-

> <CAS>
756-13-8

> <SYNONYMS>
Perfluoro(2-methyl-3-pentanone)

$$$$