Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40457130

Structure

InChI Key QGVHMBIQPGFCFW-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN1C(=O)C=CC1=O
InChI
InChI=1S/C15H8F17NO2/c16-8(17,4-1-5-33-6(34)2-3-7(33)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2-3H,1,4-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H8F17N1O2
Molecular Weight 557.03
AlogP 5.7
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 37.38
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 852527-40-3
NORMAN SUSDAT
PubChem 11157197
ChemSpider 9332305.0