Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30705233

Structure

InChI Key JRVLFALUMBSZRJ-UHFFFAOYSA-N
Smiles CCC1CCC(CC1)C1CCC(CC1)C(=O)OC1=CC(F)=C(F)C(F)=C1
InChI
InChI=1S/C21H27F3O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(25)26-17-11-18(22)20(24)19(23)12-17/h11-16H,2-10H2,1H3/t13-,14-,15-,16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27F3O2
Molecular Weight 368.2
AlogP 6.03
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 181943-55-5
NORMAN SUSDAT
PubChem 53487081
ChemSpider 23350150.0