Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40457832

Structure

InChI Key MFTQISGNRWTJNY-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)CCCNC(=O)CI
InChI
InChI=1S/C13H9F17INO/c14-6(15,2-1-3-32-5(33)4-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-4H2,(H,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9F17I1N1O1
Molecular Weight 644.95
AlogP 7.17
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 32.59
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 852527-48-1
NORMAN SUSDAT
PubChem 11181288
ChemSpider 9356377.0