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

Structure

InChI Key IUTMJBMTEOTFKB-UHFFFAOYSA-N
Smiles FC(F)(F)COc1cccnc1Cl
InChI
InChI=1S/C7H5ClF3NO/c8-6-5(2-1-3-12-6)13-4-7(9,10)11/h1-3H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1F3N1O1
Molecular Weight 211.0
AlogP 2.68
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 22.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 256473-04-8
NORMAN SUSDAT
PubChem 12056728
ChemSpider 13338011.0