Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60358397

Structure

InChI Key PSQCMVQGPMFFCX-UHFFFAOYSA-N
Smiles C1=CC=C(C=C1)N2C(=O)C=C(N2)C(F)(F)F
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7F3N2O1
Molecular Weight 228.05
AlogP 2.18
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.79
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 96145-98-1
NORMAN SUSDAT
PubChem 892717
ChemSpider 62403.0