Mrv1572004221605542D          

 27 26  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
   -0.4125   -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
    0.8250    0.0000    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
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -5.0013    0.0000 C   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
   -2.7770   -1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -5.7158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   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
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 12  1  0  0  0  0
 25 12  1  0  0  0  0
 26  6  2  0  0  0  0
 27  4  1  0  0  0  0
 27  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010935

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1,3-4H2,2H3

> <INCHI_KEY>
CDXFIRXEAJABAZ-UHFFFAOYSA-N

> <FORMULA>
C12H9F13O2

> <MOLECULAR_WEIGHT>
432.181

> <EXACT_MASS>
432.039495649

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.508631688892695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
6.036338100999999

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832735300475483

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.65950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylprop-2-enoate

> <CAS>
2144-53-8

> <SYNONYMS>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl methacrylate; Tridecafluorohexylethyl methacrylate

$$$$