Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067549

Structure

InChI Key XGYBRXYMSSZKPY-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(=CC=C1NCC)C(F)(F)F
InChI
InChI=1/C9H9F3N2O2/c1-2-13-7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5,13H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10F3N2O2
Molecular Weight 234.06
AlogP 3.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.17
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 30377-62-9
NORMAN SUSDAT
PubChem 121682