Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70891588

Structure

InChI Key WCJDAVUCGZTNMX-UHFFFAOYSA-N
Smiles CC(CC1=CC(=CC=C1)C(F)(F)F)NO
InChI
InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12F3N1O1
Molecular Weight 219.09
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 32.26
Heavy Atoms 15.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 12225835