Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10540285

Structure

InChI Key XIFCGIKPAAZFFS-UHFFFAOYSA-N
Smiles Fc1cc(cnc1F)C(F)(F)F
InChI
InChI=1S/C6H2F5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H2F5N1
Molecular Weight 183.01
AlogP 2.38
Hydrogen Bond Acceptor 1.0
Polar Surface Area 12.89
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 89402-42-6
NORMAN SUSDAT
PubChem 13421547
ChemSpider 10491956.0