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

• ChemBase ID: 251547
• Molecular Formular: C13H17Cl2FN2O
• Molecular Mass: 307.1912832
• Monoisotopic Mass: 306.07019675
• SMILES: N1(C(=O)CCl)CCN(Cc2c(F)cccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccccc1F.Cl
• InChI: InChI=1S/C13H16ClFN2O.ClH/c14-9-13(18)17-7-5-16(6-8-17)10-11-3-1-2-4-12(11)15;/h1-4H,5-10H2;1H
• InChIKey: JUMLODFZADZBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271745
• PubChem SID: 164307457
• PubChem CID: 16321444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3102823
• LogD (pH = 7.4): 1.6617433
• Log P: 1.6687022
• Molar Refractivity: 69.8916 cm^3
• Polarizability: 26.747475 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%
• Salt Data: HCl