Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 68457TFE9P
EPA CompTox DTXSID001335276

Structure

InChI Key PTJADDMMFYXMMG-IBGZPJMESA-N
Smiles CNCCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
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/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19FN2O
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 144025-14-9
NORMAN SUSDAT
FDA SRS 68457TFE9P
PubChem 11255350
ChemSpider 9430377.0