N-(3,5-difluorophenyl)piperidine-2-carboxamide hydrochloride

• ChemBase ID: 256163
• Molecular Formular: C12H15ClF2N2O
• Molecular Mass: 276.7101064
• Monoisotopic Mass: 276.08409723
• SMILES: C(=O)(Nc1cc(cc(c1)F)F)C1NCCCC1.Cl
• Canonical SMILES: O=C(C1CCCCN1)Nc1cc(F)cc(c1)F.Cl
• InChI: InChI=1S/C12H14F2N2O.ClH/c13-8-5-9(14)7-10(6-8)16-12(17)11-3-1-2-4-15-11;/h5-7,11,15H,1-4H2,(H,16,17);1H
• InChIKey: KXMGRSDBEPJPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-difluorophenyl)piperidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(3,5-difluorophenyl)piperidine-2-carboxamide hydrochloride
• Synonyms: N-(3,5-difluorophenyl)piperidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD10686782
• PubChem SID: 164312073
• PubChem CID: 42943664

CALCULATED PROPERTIES

• Acid pKa: 12.529652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.738554
• LogD (pH = 7.4): 0.93421847
• Log P: 2.067133
• Molar Refractivity: 61.3754 cm^3
• Polarizability: 22.777214 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 2.456

Product Information

• Purity: 95%