1-(2,6-difluorobenzoyl)piperazine

• ChemBase ID: 269419
• Molecular Formular: C11H12F2N2O
• Molecular Mass: 226.2225864
• Monoisotopic Mass: 226.09176945
• SMILES: C(=O)(c1c(F)cccc1F)N1CCNCC1
• Canonical SMILES: O=C(c1c(F)cccc1F)N1CCNCC1
• InChI: InChI=1S/C11H12F2N2O/c12-8-2-1-3-9(13)10(8)11(16)15-6-4-14-5-7-15/h1-3,14H,4-7H2
• InChIKey: WFDYOKBYDJIGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorobenzoyl)piperazine
• IUPAC Traditional name: 1-(2,6-difluorobenzoyl)piperazine
• Synonyms: 1-[(2,6-difluorophenyl)carbonyl]piperazine

Database IDs

• MDL Number: MFCD09802353
• PubChem SID: 164325329
• PubChem CID: 18362750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2532957
• LogD (pH = 7.4): 0.4605942
• Log P: 1.0207138
• Molar Refractivity: 56.118 cm^3
• Polarizability: 20.767952 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%