Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90198884

Structure

InChI Key QIGRBWQBVSSVQX-UHFFFAOYSA-N
Smiles O=C=NC1=CC=CC(OC(F)(F)C(F)F)=C1
InChI
InChI=1/C9H5F4NO2/c10-8(11)9(12,13)16-7-3-1-2-6(4-7)14-5-15/h1-4,8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5F4NO2
Molecular Weight 235.03
AlogP 2.89
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 38.66
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 50844-57-0
NORMAN SUSDAT
PubChem 3016565