2-chloro-N-(propan-2-yl)-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)acetamide

• ChemBase ID: 251391
• Molecular Formular: C14H16ClF3N2O2
• Molecular Mass: 336.7372496
• Monoisotopic Mass: 336.0852401
• SMILES: C(c1c(NC(=O)CN(C(=O)CCl)C(C)C)cccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)N(C(C)C)CC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O2/c1-9(2)20(13(22)7-15)8-12(21)19-11-6-4-3-5-10(11)14(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,21)
• InChIKey: LSNFODHIEWKMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(propan-2-yl)-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)acetamide
• IUPAC Traditional name: 2-chloro-N-isopropyl-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)acetamide
• Synonyms: 2-chloro-N-isopropyl-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)acetamide

Database IDs

• MDL Number: MFCD07690518
• PubChem SID: 164307301
• PubChem CID: 7131780

CALCULATED PROPERTIES

• Acid pKa: 12.292097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5179243
• LogD (pH = 7.4): 2.517919
• Log P: 2.5179243
• Molar Refractivity: 78.5155 cm^3
• Polarizability: 28.728073 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.975

Product Information

• Purity: 95%