Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30881162

Structure

InChI Key UCXJEPZAXJRBAT-UHFFFAOYSA-N
Smiles CC1(C)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChI
InChI=1S/C14H11F17O2/c1-6(2)32-4-5(33-6)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11F17O2
Molecular Weight 534.05
AlogP 6.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 94159-88-3
NORMAN SUSDAT
PubChem 11971316
ChemSpider 10144697.0