Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3KBX9104IR
EPA CompTox DTXSID90881082

Structure

InChI Key PTJADDMMFYXMMG-UHFFFAOYSA-N
Smiles CNCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
InChI
InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19F1N2O1
Molecular Weight 310.15
AlogP 3.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 45.05
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 62498-67-3
NORMAN SUSDAT
FDA SRS 3KBX9104IR
PubChem 162180
ChemSpider 142424.0