1-[1-(2,4-difluorophenyl)propyl]piperazine

• ChemBase ID: 282776
• Molecular Formular: C13H18F2N2
• Molecular Mass: 240.2922264
• Monoisotopic Mass: 240.14380503
• SMILES: c1(c(cc(cc1)F)F)C(N1CCNCC1)CC
• Canonical SMILES: CCC(c1ccc(cc1F)F)N1CCNCC1
• InChI: InChI=1S/C13H18F2N2/c1-2-13(17-7-5-16-6-8-17)11-4-3-10(14)9-12(11)15/h3-4,9,13,16H,2,5-8H2,1H3
• InChIKey: HYMGMPAHOVBUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,4-difluorophenyl)propyl]piperazine
• IUPAC Traditional name: 1-[1-(2,4-difluorophenyl)propyl]piperazine
• Synonyms: 1-[1-(2,4-difluorophenyl)propyl]piperazine

Database IDs

• MDL Number: MFCD05187858
• PubChem SID: 180668307
• PubChem CID: 3979824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5228777
• LogD (pH = 7.4): 0.7938091
• Log P: 2.6032155
• Molar Refractivity: 64.7317 cm^3
• Polarizability: 24.860317 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%