Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T7BC2T9854
EPA CompTox DTXSID40219851

Structure

InChI Key UIMMFRUOZOWROM-UHFFFAOYSA-N
Smiles N#CCC1=CC(F)=CC=C1F
InChI
InChI=1/C8H5F2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5F2N
Molecular Weight 153.04
AlogP 2.03
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 69584-87-8
NORMAN SUSDAT
FDA SRS T7BC2T9854
PubChem 592780