Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10176341

Structure

InChI Key RALRVIPTUXSBPO-UHFFFAOYSA-N
Smiles FC(F)(F)C1=CC(=CC=C1Cl)C2(O)CCNCC2
InChI
InChI=1/C12H13ClF3NO/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)3-5-17-6-4-11/h1-2,7,17-18H,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13ClF3NO
Molecular Weight 279.06
AlogP 2.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.26
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 21928-50-7
NORMAN SUSDAT
PubChem 89107