1-(3,5-difluorophenyl)piperazine hydrochloride

• ChemBase ID: 265430
• Molecular Formular: C10H13ClF2N2
• Molecular Mass: 234.6734264
• Monoisotopic Mass: 234.07353255
• SMILES: c1(N2CCNCC2)cc(cc(c1)F)F.Cl
• Canonical SMILES: Fc1cc(cc(c1)F)N1CCNCC1.Cl
• InChI: InChI=1S/C10H12F2N2.ClH/c11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;/h5-7,13H,1-4H2;1H
• InChIKey: NBELRSAJZMPNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3,5-difluorophenyl)piperazine hydrochloride
• Synonyms: 1-(3,5-difluorophenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD14705749
• PubChem SID: 164321340
• PubChem CID: 18520526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.154665
• LogD (pH = 7.4): 0.38632676
• Log P: 1.8307652
• Molar Refractivity: 51.6748 cm^3
• Polarizability: 19.004795 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%