1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 118817
• Molecular Formular: C14H15F2NO2
• Molecular Mass: 267.2712064
• Monoisotopic Mass: 267.10708517
• SMILES: c1(C(=O)C2CCN(C(=O)C)CC2)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H15F2NO2/c1-9(18)17-6-4-10(5-7-17)14(19)12-3-2-11(15)8-13(12)16/h2-3,8,10H,4-7H2,1H3
• InChIKey: UGPWQEIGJWVJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethanone
• Synonyms: (1-acetylpiperidin-4-yl)(2,4-difluorophenyl)methanone; 1-Acetyl-4-(2',4'-difluorobenzoyl)piperidine

Database IDs

• CAS Number: 84162-82-3
• MDL Number: MFCD00179440
• PubChem SID: 162103192
• PubChem CID: 2740707

CALCULATED PROPERTIES

• Acid pKa: 15.5663395
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5298173
• LogD (pH = 7.4): 1.5298173
• Log P: 1.5298173
• Molar Refractivity: 66.8911 cm^3
• Polarizability: 25.03049 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98°C
• Partition Coefficient: 1.901

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%