4-(3,4-difluorobenzoyl)piperidine

• ChemBase ID: 812639
• Molecular Formular: C12H13F2NO
• Molecular Mass: 225.2345264
• Monoisotopic Mass: 225.09652048
• SMILES: C(=O)(C1CCNCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)C1CCNCC1
• InChI: InChI=1S/C12H13F2NO/c13-10-2-1-9(7-11(10)14)12(16)8-3-5-15-6-4-8/h1-2,7-8,15H,3-6H2
• InChIKey: JXQMAQQVRQINKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorobenzoyl)piperidine
• IUPAC Traditional name: 4-(3,4-difluorobenzoyl)piperidine
• Synonyms: (3,4-DIFLUORO-PHENYL)-PIPERIDIN-4-YL-METHANONE

Database IDs

• CAS Number: 149452-43-7

CALCULATED PROPERTIES

• Acid pKa: 16.433908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3021827
• LogD (pH = 7.4): -0.6474025
• Log P: 1.9198751
• Molar Refractivity: 57.3252 cm^3
• Polarizability: 21.604391 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%