1-(2-fluorobenzoyl)piperazine hydrochloride

• ChemBase ID: 277174
• Molecular Formular: C11H14ClFN2O
• Molecular Mass: 244.6930632
• Monoisotopic Mass: 244.07786898
• SMILES: C(=O)(c1c(F)cccc1)N1CCNCC1.Cl
• Canonical SMILES: Fc1ccccc1C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H13FN2O.ClH/c12-10-4-2-1-3-9(10)11(15)14-7-5-13-6-8-14;/h1-4,13H,5-8H2;1H
• InChIKey: KJNPVMQRSNIXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-fluorobenzoyl)piperazine hydrochloride
• Synonyms: 1-[(2-fluorophenyl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD14583048
• PubChem SID: 164333084
• PubChem CID: 54594530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3959985
• LogD (pH = 7.4): 0.31789148
• Log P: 0.8780118
• Molar Refractivity: 55.9016 cm^3
• Polarizability: 21.006207 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): 0.977

Product Information

• Purity: 95%