1-(5-chloro-2-fluorobenzoyl)piperazine hydrochloride

• ChemBase ID: 258332
• Molecular Formular: C11H13Cl2FN2O
• Molecular Mass: 279.1381232
• Monoisotopic Mass: 278.03889663
• SMILES: c1(C(=O)N2CCNCC2)c(ccc(c1)Cl)F.Cl
• Canonical SMILES: O=C(c1cc(Cl)ccc1F)N1CCNCC1.Cl
• InChI: InChI=1S/C11H12ClFN2O.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: GMMNQNOVENOZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-fluorobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(5-chloro-2-fluorobenzoyl)piperazine hydrochloride
• Synonyms: 1-(5-chloro-2-fluorobenzoyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD11795706
• PubChem SID: 164314242
• PubChem CID: 42933714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79195386
• LogD (pH = 7.4): 0.92193615
• Log P: 1.4820565
• Molar Refractivity: 60.7064 cm^3
• Polarizability: 22.93182 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%