Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0065355

Structure

InChI Key FQEIBEOBXKJAMZ-UHFFFAOYSA-N
Smiles NC(=O)Nc1cc(ccc1)C(F)(F)F
InChI
InChI=1S/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7F3N2O1
Molecular Weight 204.05
AlogP 2.61
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 56.11
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13114-87-9
NORMAN SUSDAT
PubChem 25712
ChemSpider 23953.0