2-(2,4-dichloro-5-fluorophenyl)piperazine

• ChemBase ID: 66296
• Molecular Formular: C10H11Cl2FN2
• Molecular Mass: 249.1121432
• Monoisotopic Mass: 248.02833194
• SMILES: N1C(CNCC1)c1c(cc(c(c1)F)Cl)Cl
• Canonical SMILES: Fc1cc(C2CNCCN2)c(cc1Cl)Cl
• InChI: InChI=1S/C10H11Cl2FN2/c11-7-4-8(12)9(13)3-6(7)10-5-14-1-2-15-10/h3-4,10,14-15H,1-2,5H2
• InChIKey: UXYATDLPBMRWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichloro-5-fluorophenyl)piperazine
• IUPAC Traditional name: 2-(2,4-dichloro-5-fluorophenyl)piperazine
• Synonyms: 2-(2,4-Dichloro-5-fluorophenyl)piperazine

Database IDs

• CAS Number: 914348-92-8
• MDL Number: MFCD05864690
• PubChem SID: 162032034
• PubChem CID: 45036834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48091125
• LogD (pH = 7.4): 1.1566515
• Log P: 2.4062247
• Molar Refractivity: 59.5576 cm^3
• Polarizability: 23.50696 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%