Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 95RFZ48151

Structure

InChI Key PRRSFMGODMUPJN-UHFFFAOYSA-N
Smiles CC(C(CC(F)(F)F)c1ccc(O)c(F)c1)c2ccc(O)c(F)c2
InChI
InChI=1S/C17H15F5O2/c1-9(10-2-4-15(23)13(18)6-10)12(8-17(20,21)22)11-3-5-16(24)14(19)7-11/h2-7,9,12,23-24H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15F5O2
Molecular Weight 346.1
AlogP 5.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 40.46
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 65634-39-1
NORMAN SUSDAT
FDA SRS 95RFZ48151