1-(2,5-difluorobenzoyl)piperazine hydrochloride

• ChemBase ID: 264492
• Molecular Formular: C11H13ClF2N2O
• Molecular Mass: 262.6835264
• Monoisotopic Mass: 262.06844717
• SMILES: c1(C(=O)N2CCNCC2)c(ccc(c1)F)F.Cl
• Canonical SMILES: O=C(c1cc(F)ccc1F)N1CCNCC1.Cl
• InChI: InChI=1S/C11H12F2N2O.ClH/c12-8-1-2-10(13)9(7-8)11(16)15-5-3-14-4-6-15;/h1-2,7,14H,3-6H2;1H
• InChIKey: OXMSLWOUSHKMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,5-difluorobenzoyl)piperazine hydrochloride
• Synonyms: 1-[(2,5-difluorophenyl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD13368232
• PubChem SID: 164320402
• PubChem CID: 47002216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2532966
• LogD (pH = 7.4): 0.46059343
• Log P: 1.0207138
• Molar Refractivity: 56.118 cm^3
• Polarizability: 20.76697 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%