3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanenitrile

• ChemBase ID: 8880
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: c1(cn(c(=O)cc1)CCC#N)C(F)(F)F
• Canonical SMILES: N#CCCn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)7-2-3-8(15)14(6-7)5-1-4-13/h2-3,6H,1,5H2
• InChIKey: XPDYUFCKIKYSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanenitrile
• IUPAC Traditional name: 3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanenitrile
• Synonyms: 1-(2-Cyanoethyl)-5-(trifluoromethyl)pyridin-2(1H)-one 97%; 1-(2-Cyanoethyl)-5-(trifluoromethyl)-pyrid-2-(1H)-one

Database IDs

• CAS Number: 175277-71-1
• MDL Number: MFCD00204218
• PubChem SID: 160972187
• PubChem CID: 2736732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62127125
• LogD (pH = 7.4): 0.62127125
• Log P: 0.62127125
• Molar Refractivity: 47.9198 cm^3
• Polarizability: 16.671577 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-90°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false