1-(3,4-difluorobenzoyl)piperazine hydrochloride

• ChemBase ID: 255380
• Molecular Formular: C11H13ClF2N2O
• Molecular Mass: 262.6835264
• Monoisotopic Mass: 262.06844717
• SMILES: C(=O)(N1CCNCC1)c1cc(c(cc1)F)F.Cl
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1CCNCC1.Cl
• InChI: InChI=1S/C11H12F2N2O.ClH/c12-9-2-1-8(7-10(9)13)11(16)15-5-3-14-4-6-15;/h1-2,7,14H,3-6H2;1H
• InChIKey: JNBFRHNICZIWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3,4-difluorobenzoyl)piperazine hydrochloride
• Synonyms: 1-(3,4-difluorobenzoyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09971556
• PubChem SID: 164311290
• PubChem CID: 42933712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2532976
• LogD (pH = 7.4): 0.46059266
• Log P: 1.0207138
• Molar Refractivity: 56.118 cm^3
• Polarizability: 20.762444 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%