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

• ChemBase ID: 8879
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: c1cn(c(=O)c(c1)C(F)(F)F)CCC#N
• Canonical SMILES: N#CCCn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
• InChIKey: CQBBWSPMEJVWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175277-60-8
• MDL Number: MFCD00204216
• PubChem SID: 160972186
• PubChem CID: 2736731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77346045
• LogD (pH = 7.4): 0.77346045
• Log P: 0.77346045
• Molar Refractivity: 47.9949 cm^3
• Polarizability: 16.67162 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%