Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20382153

Structure

InChI Key NBBJALWGNSZLRP-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N
InChI
InChI=1S/C7F13N/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20

Physicochemical Descriptors

Property Name Value
Molecular Formula C7F13N1
Molecular Weight 344.98
AlogP 4.25
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.79
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 62038-08-8
NORMAN SUSDAT
PubChem 2782568
ChemSpider 2062722.0