Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8044387

Structure

InChI Key BYRJSCNPUHYZQE-UHFFFAOYSA-N
Smiles C1=CC(=O)NC=C1C(F)(F)F
InChI
InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4F3N1O1
Molecular Weight 163.02
AlogP 1.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 33252-63-0
NORMAN SUSDAT
PubChem 147443
ChemSpider 130015.0