methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate hydrobromide

• ChemBase ID: 34540
• Molecular Formular: C19H22BrFN2O2
• Molecular Mass: 409.2925832
• Monoisotopic Mass: 408.08486817
• SMILES: c1ccc(cc1)N1CCN(CC1)C(c1ccc(cc1)F)C(=O)OC.Br
• Canonical SMILES: COC(=O)C(c1ccc(cc1)F)N1CCN(CC1)c1ccccc1.Br
• InChI: InChI=1S/C19H21FN2O2.BrH/c1-24-19(23)18(15-7-9-16(20)10-8-15)22-13-11-21(12-14-22)17-5-3-2-4-6-17;/h2-10,18H,11-14H2,1H3;1H
• InChIKey: HNFXRSPOJBZOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate hydrobromide
• IUPAC Traditional name: methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate hydrobromide
• Synonyms: Methyl (4-fluorophenyl)(4-phenylpiperazin-1-yl)-acetate hydrobromide

Database IDs

• MDL Number: MFCD09837350
• PubChem SID: 160997847
• PubChem CID: 45371732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4267142
• LogD (pH = 7.4): 3.6281376
• Log P: 3.631418
• Molar Refractivity: 91.9647 cm^3
• Polarizability: 35.16446 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false