2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 41848
• Molecular Formular: C13H7F3N2O
• Molecular Mass: 264.2026896
• Monoisotopic Mass: 264.05104751
• SMILES: c1(cc(c[nH]c1=O)c1cc(ccc1)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1cc(c[nH]c1=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N2O/c14-13(15,16)11-3-1-2-8(5-11)10-4-9(6-17)12(19)18-7-10/h1-5,7H,(H,18,19)
• InChIKey: AOABLFTVNRQPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
• Synonyms: 2-Oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3-pyridinecarbonitrile; 3-Cyano-5-[(trifluoromethyl)phenyl]-2(1H)-pyridone 97%

Database IDs

• CAS Number: 76053-36-6
• MDL Number: MFCD00232370
• PubChem SID: 162046611
• PubChem CID: 2775913

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2174747
• LogD (pH = 7.4): 1.961808
• Log P: 2.2224677
• Molar Refractivity: 63.4496 cm^3
• Polarizability: 22.441504 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.383698
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 234 - 237 °C; 234-237°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%