Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70439308

Structure

InChI Key LYXGNMLWYONZID-UHFFFAOYSA-N
Smiles COC1=CC(=C(C=C1CCN)OC)C(F)(F)F
InChI
InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14F3N1O2
Molecular Weight 249.1
AlogP 2.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 44.48
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 159277-08-4
NORMAN SUSDAT
PubChem 10399795
ChemSpider 8575233.0