1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 241754
• Molecular Formular: C13H17Cl2F3N4O
• Molecular Mass: 373.2014896
• Monoisotopic Mass: 372.0731512
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCN(C(=O)CNC)CC1.Cl
• Canonical SMILES: CNCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C13H16ClF3N4O.ClH/c1-18-8-11(22)20-2-4-21(5-3-20)12-10(14)6-9(7-19-12)13(15,16)17;/h6-7,18H,2-5,8H2,1H3;1H
• InChIKey: SSNAHINTFRTBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-(methylamino)ethanone hydrochloride
• Synonyms: N-(2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-oxoethyl)-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD07289575
• PubChem SID: 164297664
• PubChem CID: 16195952

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4578211
• LogD (pH = 7.4): 0.097995624
• Log P: 1.5224324
• Molar Refractivity: 77.8773 cm^3
• Polarizability: 28.649347 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.052

Product Information

• Purity: 95%
• Salt Data: HCl