Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067585

Structure

InChI Key LOTZGJDCTDDVCS-UHFFFAOYSA-N
Smiles O=C(CC(=O)C(F)(F)F)C(C)C
InChI
InChI=1/C7H9F3O2/c1-4(2)5(11)3-6(12)7(8,9)10/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9F3O2
Molecular Weight 182.06
AlogP 1.73
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 34.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 30984-28-2
NORMAN SUSDAT
PubChem 160191