Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7B2P78CB3E
EPA CompTox DTXSID80181588

Structure

InChI Key CZKHHAOIHXHOSR-UHFFFAOYSA-N
Smiles N#CC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H3F6N
Molecular Weight 239.02
AlogP 3.6
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 27126-93-8
NORMAN SUSDAT
FDA SRS 7B2P78CB3E
PubChem 96746