1-(3-fluorobenzoyl)piperazine hydrochloride

• ChemBase ID: 273268
• Molecular Formular: C11H14ClFN2O
• Molecular Mass: 244.6930632
• Monoisotopic Mass: 244.07786898
• SMILES: C(=O)(N1CCNCC1)c1cc(F)ccc1.Cl
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H13FN2O.ClH/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14;/h1-3,8,13H,4-7H2;1H
• InChIKey: ZUBDMKCDLYCUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-fluorobenzoyl)piperazine hydrochloride
• Synonyms: 1-[(3-fluorophenyl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD14583049
• PubChem SID: 164329178
• PubChem CID: 54592794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3959996
• LogD (pH = 7.4): 0.3178907
• Log P: 0.8780118
• Molar Refractivity: 55.9016 cm^3
• Polarizability: 21.004782 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%