2-chloro-1-{4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 247474
• Molecular Formular: C14H19Cl2FN2O2
• Molecular Mass: 337.2172632
• Monoisotopic Mass: 336.08076144
• SMILES: N1(C(=O)CCl)CCN(Cc2cc(c(cc2)OC)F)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc(c(c1)F)OC.Cl
• InChI: InChI=1S/C14H18ClFN2O2.ClH/c1-20-13-3-2-11(8-12(13)16)10-17-4-6-18(7-5-17)14(19)9-15;/h2-3,8H,4-7,9-10H2,1H3;1H
• InChIKey: SVEJGSCDLREQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(3-fluoro-4-methoxybenzyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD06673129
• PubChem SID: 164303384
• PubChem CID: 16247396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.215414
• LogD (pH = 7.4): 1.5057298
• Log P: 1.511031
• Molar Refractivity: 76.3548 cm^3
• Polarizability: 29.295994 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.085

Product Information

• Purity: 95%
• Salt Data: HCl