Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IZ1GXE233H
EPA CompTox DTXSID00198416

Structure

InChI Key BBEDRGWUDRUNQC-UHFFFAOYSA-N
Smiles NCCOC(c1ccc(F)cc1)c2ccc(F)cc2
InChI
InChI=1S/C15H15F2NO/c16-13-5-1-11(2-6-13)15(19-10-9-18)12-3-7-14(17)8-4-12/h1-8,15H,9-10,18H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15F2N1O1
Molecular Weight 263.11
AlogP 3.03
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 35.25
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 50366-32-0
NORMAN SUSDAT
FDA SRS IZ1GXE233H