1-(pentafluorophenyl)piperazine hydrochloride

• ChemBase ID: 240514
• Molecular Formular: C10H10ClF5N2
• Molecular Mass: 288.644816
• Monoisotopic Mass: 288.04526711
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)N1CCNCC1.Cl
• Canonical SMILES: Fc1c(N2CCNCC2)c(F)c(c(c1F)F)F.Cl
• InChI: InChI=1S/C10H9F5N2.ClH/c11-5-6(12)8(14)10(9(15)7(5)13)17-3-1-16-2-4-17;/h16H,1-4H2;1H
• InChIKey: YDEBBGHCUNZTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentafluorophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pentafluorophenyl)piperazine hydrochloride
• Synonyms: 1-(pentafluorophenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD07701057
• PubChem SID: 164296424
• PubChem CID: 16196026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6591811
• LogD (pH = 7.4): 0.94560754
• Log P: 2.258871
• Molar Refractivity: 52.324 cm^3
• Polarizability: 18.564293 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%
• Salt Data: HCl