Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50504109

Structure

InChI Key LFMZSQGESVNRLL-UHFFFAOYSA-N
Smiles CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C9H3F15O/c1-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H3F15O1
Molecular Weight 411.99
AlogP 4.95
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 754-85-8
NORMAN SUSDAT
PubChem 12603809
ChemSpider 15508222.0