Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70347030

Structure

InChI Key NICYPDXBQUERJQ-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C9H2F14O2/c10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23/h1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H2F14O2
Molecular Weight 407.98
AlogP 4.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 113116-18-0
NORMAN SUSDAT
PubChem 617328
ChemSpider 536506.0