Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P40L42CVF6
EPA CompTox DTXSID70196722

Structure

InChI Key XUJFOSLZQITUOI-UHFFFAOYSA-N
Smiles Nc1ccc(OC(F)(F)F)cc1
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6F3N1O1
Molecular Weight 177.04
AlogP 2.17
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 35.25
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 461-82-5
NORMAN SUSDAT
FDA SRS P40L42CVF6
PubChem 600848
ChemSpider 522366.0