Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067883

Structure

InChI Key LGPKFIGMLPDYEA-UHFFFAOYSA-N
Smiles FC(F)(F)Oc1ccc(cc1)N=C=O
InChI
InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4F3N1O2
Molecular Weight 203.02
AlogP 2.55
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 38.66
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 35037-73-1
NORMAN SUSDAT
PubChem 92298
ChemSpider 83329.0