1-benzyl-4-(trifluoroacetamido)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 248093
• Molecular Formular: C15H18ClF3N2O3
• Molecular Mass: 366.7632296
• Monoisotopic Mass: 366.09580479
• SMILES: C1(NC(=O)C(F)(F)F)(C(=O)O)CCN(CC1)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccccc1)NC(=O)C(F)(F)F.Cl
• InChI: InChI=1S/C15H17F3N2O3.ClH/c16-15(17,18)12(21)19-14(13(22)23)6-8-20(9-7-14)10-11-4-2-1-3-5-11;/h1-5H,6-10H2,(H,19,21)(H,22,23);1H
• InChIKey: WYCOQTZVQKCEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(trifluoroacetamido)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-benzyl-4-(trifluoroacetamido)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-benzyl-4-(trifluoroacetamido)piperidine-4-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164304003
• PubChem CID: 71758384

CALCULATED PROPERTIES

• Acid pKa: 3.4606183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0420803
• LogD (pH = 7.4): -1.8350544
• Log P: -0.878623
• Molar Refractivity: 76.5609 cm^3
• Polarizability: 28.825974 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.322

Product Information

• Purity: 95%