1-(2-chloro-4-fluorobenzoyl)piperazine

• ChemBase ID: 266374
• Molecular Formular: C11H12ClFN2O
• Molecular Mass: 242.6771832
• Monoisotopic Mass: 242.06221891
• SMILES: c1(C(=O)N2CCNCC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCNCC1
• InChI: InChI=1S/C11H12ClFN2O/c12-10-7-8(13)1-2-9(10)11(16)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
• InChIKey: VWIIKYCGMFUEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorobenzoyl)piperazine
• IUPAC Traditional name: 1-(2-chloro-4-fluorobenzoyl)piperazine
• Synonyms: 1-[(2-chloro-4-fluorophenyl)carbonyl]piperazine

Database IDs

• MDL Number: MFCD08442937
• PubChem SID: 164322284
• PubChem CID: 16769721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79195434
• LogD (pH = 7.4): 0.9219358
• Log P: 1.4820565
• Molar Refractivity: 60.7064 cm^3
• Polarizability: 22.952732 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%