N-(4-fluorophenyl)piperazine-1-carboxamide hydrochloride

• ChemBase ID: 254672
• Molecular Formular: C11H15ClFN3O
• Molecular Mass: 259.7077032
• Monoisotopic Mass: 259.08876802
• SMILES: C(=O)(N1CCNCC1)Nc1ccc(F)cc1.Cl
• Canonical SMILES: O=C(N1CCNCC1)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H14FN3O.ClH/c12-9-1-3-10(4-2-9)14-11(16)15-7-5-13-6-8-15;/h1-4,13H,5-8H2,(H,14,16);1H
• InChIKey: CHIQDCZMYFHVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)piperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-fluorophenyl)piperazine-1-carboxamide hydrochloride
• Synonyms: N-(4-fluorophenyl)piperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09863333
• PubChem SID: 164310582
• PubChem CID: 42933708

CALCULATED PROPERTIES

• Acid pKa: 13.70082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.339724
• LogD (pH = 7.4): 0.3736533
• Log P: 0.9315364
• Molar Refractivity: 60.3629 cm^3
• Polarizability: 22.356476 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%