1-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 159229
• Molecular Formular: C13H16F2N2O
• Molecular Mass: 254.2757464
• Monoisotopic Mass: 254.12306958
• SMILES: c1c(ccc(c1F)CN1CCN(CC1)C(=O)C)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H16F2N2O/c1-10(18)17-6-4-16(5-7-17)9-11-2-3-12(14)8-13(11)15/h2-3,8H,4-7,9H2,1H3
• InChIKey: IPZKCIJUGHKLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-[4-[(2,4-Difluorophenyl)methyl]-1-piperazinyl]ethanone; 1-Acetyl-4-[(2,4-difluorophenyl)methyl]piperazine; 1-Acetyl-4-(2,4-difluorobenzyl)piperazine

Database IDs

• CAS Number: 416894-09-2
• PubChem SID: 162253364
• PubChem CID: 757812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9457279
• LogD (pH = 7.4): 1.2679248
• Log P: 1.2740604
• Molar Refractivity: 65.3548 cm^3
• Polarizability: 24.609037 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A173655

A di-substituted piperazine derivative.