3-acetyl-6-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 257308
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(c(=O)[nH]c(C(F)(F)F)cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc([nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4(13)5-2-3-6(8(9,10)11)12-7(5)14/h2-3H,1H3,(H,12,14)
• InChIKey: OCXZQCGYAFJZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-acetyl-6-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 3-acetyl-6-(trifluoromethyl)pyridin-2(1H)-one

Database IDs

• MDL Number: MFCD09754105
• PubChem SID: 164313218
• PubChem CID: 14043510

CALCULATED PROPERTIES

• Acid pKa: 7.4232197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72953004
• LogD (pH = 7.4): 0.4890961
• Log P: 0.7340915
• Molar Refractivity: 44.1913 cm^3
• Polarizability: 15.145593 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%