3-(2,4,6-trifluorobenzoyl)pyridine

• ChemBase ID: 274297
• Molecular Formular: C12H6F3NO
• Molecular Mass: 237.1773496
• Monoisotopic Mass: 237.04014848
• SMILES: c1(c(cc(cc1F)F)F)C(=O)c1cnccc1
• Canonical SMILES: Fc1cc(F)c(c(c1)F)C(=O)c1cccnc1
• InChI: InChI=1S/C12H6F3NO/c13-8-4-9(14)11(10(15)5-8)12(17)7-2-1-3-16-6-7/h1-6H
• InChIKey: FNJYFDVUFQZUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,6-trifluorobenzoyl)pyridine
• IUPAC Traditional name: 3-(2,4,6-trifluorobenzoyl)pyridine
• Synonyms: 3-[(2,4,6-trifluorophenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD11210713
• PubChem SID: 164330207
• PubChem CID: 43160588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6371522
• LogD (pH = 7.4): 2.6429577
• Log P: 2.6430323
• Molar Refractivity: 55.1258 cm^3
• Polarizability: 20.255001 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%