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

Structure

InChI Key IYGIDMFLAFAPGG-UHFFFAOYSA-N
Smiles CCOC(=O)C=C(/N)C(F)(F)F
InChI
InChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h10H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8F3N1O2
Molecular Weight 183.05
AlogP 1.52
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.15
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 372-29-2
NORMAN SUSDAT