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

• ChemBase ID: 243797
• Molecular Formular: C12H12ClF3N2O2
• Molecular Mass: 308.6840896
• Monoisotopic Mass: 308.05393997
• SMILES: C(c1c(NC(=O)CN(C(=O)CCl)C)cccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C12H12ClF3N2O2/c1-18(11(20)6-13)7-10(19)17-9-5-3-2-4-8(9)12(14,15)16/h2-5H,6-7H2,1H3,(H,17,19)
• InChIKey: QOZAAOJVMDJPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05266748
• PubChem SID: 164299707
• PubChem CID: 2095781

CALCULATED PROPERTIES

• Acid pKa: 12.292837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7445413
• LogD (pH = 7.4): 1.744536
• Log P: 1.7445413
• Molar Refractivity: 69.3481 cm^3
• Polarizability: 25.130922 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.137

Product Information

• Purity: 95%