1-[4-(chloromethyl)-2-fluorophenyl]-4-methylpiperazine hydrochloride

• ChemBase ID: 262173
• Molecular Formular: C12H17Cl2FN2
• Molecular Mass: 279.1811832
• Monoisotopic Mass: 278.07528213
• SMILES: N1(c2c(cc(cc2)CCl)F)CCN(CC1)C.Cl
• Canonical SMILES: ClCc1ccc(c(c1)F)N1CCN(CC1)C.Cl
• InChI: InChI=1S/C12H16ClFN2.ClH/c1-15-4-6-16(7-5-15)12-3-2-10(9-13)8-11(12)14;/h2-3,8H,4-7,9H2,1H3;1H
• InChIKey: AEQXGZMOPGAHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)-2-fluorophenyl]-4-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-[4-(chloromethyl)-2-fluorophenyl]-4-methylpiperazine hydrochloride
• Synonyms: 1-[4-(chloromethyl)-2-fluorophenyl]-4-methylpiperazine hydrochloride

Database IDs

• MDL Number: MFCD12913090
• PubChem SID: 164318083
• PubChem CID: 45791990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9477423
• LogD (pH = 7.4): 2.4424324
• Log P: 2.6583533
• Molar Refractivity: 66.62 cm^3
• Polarizability: 24.801891 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.035

Product Information

• Purity: 95%