N-(4-fluorophenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 50017
• Molecular Formular: C12H16ClFN2O
• Molecular Mass: 258.7196432
• Monoisotopic Mass: 258.09351904
• SMILES: C(=O)(Nc1ccc(F)cc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H15FN2O.ClH/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9;/h1-4,9,14H,5-8H2,(H,15,16);1H
• InChIKey: WHSWHHXBIZVTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-fluorophenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(4-Fluorophenyl)-4-piperidinecarboxamide hydrochloride; N-(4-fluorophenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562831
• PubChem SID: 162054780
• PubChem CID: 50988616

CALCULATED PROPERTIES

• Acid pKa: 14.28134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7687347
• LogD (pH = 7.4): -1.1842943
• Log P: 1.457236
• Molar Refractivity: 61.569 cm^3
• Polarizability: 23.038055 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.174

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%