1-(3-fluoro-4-methoxyphenyl)piperazine hydrochloride

• ChemBase ID: 236574
• Molecular Formular: C11H16ClFN2O
• Molecular Mass: 246.7089432
• Monoisotopic Mass: 246.09351904
• SMILES: N1(c2cc(c(cc2)OC)F)CCNCC1.Cl
• Canonical SMILES: COc1ccc(cc1F)N1CCNCC1.Cl
• InChI: InChI=1S/C11H15FN2O.ClH/c1-15-11-3-2-9(8-10(11)12)14-6-4-13-5-7-14;/h2-3,8,13H,4-7H2,1H3;1H
• InChIKey: YSLBRCKMESXOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methoxyphenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-fluoro-4-methoxyphenyl)piperazine hydrochloride
• Synonyms: 1-(3-fluoro-4-methoxyphenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD22196606
• PubChem SID: 164292484
• PubChem CID: 71755738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4736615
• LogD (pH = 7.4): 0.045162685
• Log P: 1.5303919
• Molar Refractivity: 57.9216 cm^3
• Polarizability: 21.81565 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.695

Product Information

• Purity: 95%