Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20889132

Structure

InChI Key BYGXVIBRFSQTPY-UHFFFAOYSA-N
Smiles COc1cc(ccn1)C(F)(F)F
InChI
InChI=1S/C7H6F3NO/c1-12-6-4-5(2-3-11-6)7(8,9)10/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6F3N1O1
Molecular Weight 177.04
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 22.12
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 219715-34-1
NORMAN SUSDAT
PubChem 18539797
ChemSpider 13283279.0