Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80950559

Structure

InChI Key PXUPYSJLILBVTG-UHFFFAOYSA-N
Smiles FC(F)(F)C1=CC(=CC=C1Cl)CC(NCCO)C
InChI
InChI=1/C12H15ClF3NO/c1-8(17-4-5-18)6-9-2-3-11(13)10(7-9)12(14,15)16/h2-3,7-8,17-18H,4-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15ClF3NO
Molecular Weight 281.08
AlogP 2.87
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 32.26
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 27872-83-9
NORMAN SUSDAT
PubChem 119734