2-chloro-1-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 251565
• Molecular Formular: C13H16Cl3FN2O
• Molecular Mass: 341.6363432
• Monoisotopic Mass: 340.0312244
• SMILES: c1(CN2CCN(C(=O)CCl)CC2)c(Cl)cccc1F.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1c(F)cccc1Cl.Cl
• InChI: InChI=1S/C13H15Cl2FN2O.ClH/c14-8-13(19)18-6-4-17(5-7-18)9-10-11(15)2-1-3-12(10)16;/h1-3H,4-9H2;1H
• InChIKey: SPJGVARISWUSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(2-chloro-6-fluorobenzyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD08448709
• PubChem SID: 164307475
• PubChem CID: 16351480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1753953
• LogD (pH = 7.4): 2.2713752
• Log P: 2.272747
• Molar Refractivity: 74.6964 cm^3
• Polarizability: 28.686117 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.939

Product Information

• Purity: 95%
• Salt Data: HCl