Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60583420

Structure

InChI Key XBIIIDIAZYSZBI-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN=C=O
InChI
InChI=1S/C11H4F17NO/c12-4(13,1-2-29-3-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H4F17N1O1
Molecular Weight 489.0
AlogP 5.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 29.43
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 142010-50-2
NORMAN SUSDAT
PubChem 16211398
ChemSpider 17339411.0