2-chloro-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 250698
• Molecular Formular: C13H15Cl2F3N2O
• Molecular Mass: 343.1722096
• Monoisotopic Mass: 342.05135313
• SMILES: C(c1cc(N2CCN(C(=O)CCl)CC2)ccc1)(F)(F)F.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H14ClF3N2O.ClH/c14-9-12(20)19-6-4-18(5-7-19)11-3-1-2-10(8-11)13(15,16)17;/h1-3,8H,4-7,9H2;1H
• InChIKey: BBWKWQMLQQSHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07686062
• PubChem SID: 164306608
• PubChem CID: 16264401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.570005
• LogD (pH = 7.4): 2.5704896
• Log P: 2.5704958
• Molar Refractivity: 71.5348 cm^3
• Polarizability: 26.065586 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%
• Salt Data: HCl