Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50234136

Structure

InChI Key YXGWYBUKRTYHJM-UHFFFAOYSA-N
Smiles N#CCC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H5F6N
Molecular Weight 253.03
AlogP 3.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 85068-32-2
NORMAN SUSDAT
PubChem 603657