Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50880950

Structure

InChI Key PCNHGPSESDZSRB-UHFFFAOYSA-N
Smiles C1(C(C(C(F)(O1)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8HF15O/c9-3(10)1(24-8(22,23)4(3,11)12)2(5(13,14)15,6(16,17)18)7(19,20)21/h1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H1F15O1
Molecular Weight 397.98
AlogP 4.92
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 71302-72-2
NORMAN SUSDAT
PubChem 116761
ChemSpider 104370.0