Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80985260

Structure

InChI Key MXOQPGDHOAMPJW-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=C(F)C=C(F)C1F
InChI
InChI=1/C6H2F3NO2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3F3NO2
Molecular Weight 177.0
AlogP 2.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 66684-57-9
NORMAN SUSDAT
PubChem 3017703