6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43402
• Molecular Formular: C14H10F3NO2
• Molecular Mass: 281.2299096
• Monoisotopic Mass: 281.06636323
• SMILES: c1(cn(c(=O)cc1)Cc1cc(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(=O)n(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)12-3-1-2-10(6-12)7-18-8-11(9-19)4-5-13(18)20/h1-6,8-9H,7H2
• InChIKey: GVAAKVLOUBEGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carbaldehyde
• Synonyms: 1,6-Dihydro-6-oxo-1-[3-(trifluoromethyl)benzyl]pyridine-3-carboxaldehyde; 6-Oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD09817436
• PubChem SID: 162048165
• PubChem CID: 24213832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1192973
• LogD (pH = 7.4): 2.1192973
• Log P: 2.1192973
• Molar Refractivity: 68.6021 cm^3
• Polarizability: 24.428083 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

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

Product Information

• Purity: >95%