2-chloro-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 251379
• Molecular Formular: C14H16ClF3N2O
• Molecular Mass: 320.7378496
• Monoisotopic Mass: 320.09032548
• SMILES: c1(c(N2CCCCC2)ccc(C(F)(F)F)c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O/c15-9-13(21)19-11-8-10(14(16,17)18)4-5-12(11)20-6-2-1-3-7-20/h4-5,8H,1-3,6-7,9H2,(H,19,21)
• InChIKey: RRKZSGBZHQBAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD07689450
• PubChem SID: 164307289
• PubChem CID: 7064104

CALCULATED PROPERTIES

• Acid pKa: 12.939404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.577609
• LogD (pH = 7.4): 3.584469
• Log P: 3.5845585
• Molar Refractivity: 78.2185 cm^3
• Polarizability: 27.859068 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 4.555

Product Information

• Purity: 95%