Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20177445

Structure

InChI Key YXORDBZLZWAHBB-UHFFFAOYSA-N
Smiles O=C(N)CC1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1/C9H8F3NO/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H2,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8F3NO
Molecular Weight 203.06
AlogP 2.78
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 44.08
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 22902-93-8
NORMAN SUSDAT
PubChem 89897