Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40892325

Structure

InChI Key IKHNVATUHWDNGI-UHFFFAOYSA-N
Smiles OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=O
InChI
InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H3F21O2
Molecular Weight 577.98
AlogP 6.74
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 37.3
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 53826-13-4
NORMAN SUSDAT
PubChem 11028244
ChemSpider 9203424.0