Mrv1572004191602562D          

 21 21  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.2243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    1.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.1566    0.0000 F   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  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010286

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12

> <INCHI_KEY>
QIROQPWSJUXOJC-UHFFFAOYSA-N

> <FORMULA>
C7F14

> <MOLECULAR_WEIGHT>
350.055

> <EXACT_MASS>
349.977644282

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.23885679147592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.642835354333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
32.95010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluoromethylcyclohexane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Propanediol, 2,2-bis[[(.gamma.-.omega.-perfluoro-C6-12-alkyl)thio]methyl] derivs., phosphates, ammonium salts

> <CAS>
148240-87-3

> <SYNONYMS>
{3-[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]-2-{[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonic acid

> <TYPES>
PFAS

$$$$