Mrv1652306031606462D          

 24 23  0  0  0  0            999 V2000
   -4.5375    5.0013    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
   -3.3000    4.2868    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
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    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
   -1.5395    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    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
    0.8250   -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
   -2.8875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    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  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  3  2  0  0  0  0
 22  1  1  0  0  0  0
 22  3  1  0  0  0  0
 23  2  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043266

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3

> <INCHI_KEY>
VOKIUIIBMBYXNU-UHFFFAOYSA-N

> <FORMULA>
C8H4F12O4

> <MOLECULAR_WEIGHT>
392.097

> <EXACT_MASS>
391.991796565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.900736821815954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
5.088282309

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.69153240316468

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
41.78220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate

> <CAS>
958445-54-0

$$$$