Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20444220

Structure

InChI Key CVTWASMMVSOPEW-UHFFFAOYSA-N
Smiles NCCCC(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/C11H8F17N/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-3,29H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8F17N1
Molecular Weight 477.04
AlogP 5.73
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 26.02
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 139175-50-1
NORMAN SUSDAT
PubChem 10743224
ChemSpider 8918555.0