Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40881158

Structure

InChI Key SONGXJCUEWDGMO-UHFFFAOYSA-N
Smiles OC(CN1CC1)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
InChI
InChI=1S/C13H10F17NO/c14-6(15,3-5(32)4-31-1-2-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,32H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10F17N1O1
Molecular Weight 519.05
AlogP 5.06
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 23.24
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 94159-85-0
NORMAN SUSDAT
PubChem 11971315
ChemSpider 10144696.0