Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067550

Structure

InChI Key MOQFNDFDNBIIHW-UHFFFAOYSA-N
Smiles FC(F)(F)C1=CC=C(NCC)C(N)=C1
InChI
InChI=1/C9H11F3N2/c1-2-14-8-4-3-6(5-7(8)13)9(10,11)12/h3-5,14H,2,13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11F3N2
Molecular Weight 204.09
AlogP 2.72
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 38.05
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 30377-63-0
NORMAN SUSDAT
PubChem 121683