Mrv1652306031607432D          

 13 12  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
    1.6500   -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
    1.2375    0.7145    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
    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
    2.4750   -2.8579    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
    2.7770   -1.7309    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  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  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  1  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011862

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4F8O/c5-1(13)2(6,7)3(8,9)4(10,11)12

> <INCHI_KEY>
YYXWJNBPHDUWJP-UHFFFAOYSA-N

> <FORMULA>
C4F8O

> <MOLECULAR_WEIGHT>
216.03

> <EXACT_MASS>
215.982139924

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.03859349974905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptafluorobutanoyl fluoride

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.55600875

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
22.2134

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptafluorobutanoyl fluoride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Heptafluorobutanoyl fluoride

> <CAS>
335-42-2

> <SYNONYMS>
Heptafluorobutyryl fluoride

> <TYPES>
PFAS

$$$$