Mrv1652306031608512D          

 21 20  0  0  0  0            999 V2000
    0.1105   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000   -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
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  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  6  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045129

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3

> <INCHI_KEY>
SKRWRXWNQFQGRU-UHFFFAOYSA-N

> <FORMULA>
C8H5F13

> <MOLECULAR_WEIGHT>
348.107

> <EXACT_MASS>
348.01836628

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.271576956547143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.280463635666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.14210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro octane

> <CAS>
80793-17-5

> <TYPES>
PFAS

$$$$