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

• ChemBase ID: 117812
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: C(Oc1c(CNC(=O)CCl)cccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2/c11-5-9(16)15-6-7-3-1-2-4-8(7)17-10(12,13)14/h1-4H,5-6H2,(H,15,16)
• InChIKey: VIRVJTVEHSCLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-[2-(trifluoromethoxy)benzyl]acetamide

Database IDs

• MDL Number: MFCD09802024
• PubChem SID: 162089473
• PubChem CID: 25323358

CALCULATED PROPERTIES

• Acid pKa: 10.995895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.886315
• LogD (pH = 7.4): 2.8862188
• Log P: 2.8863163
• Molar Refractivity: 51.7987 cm^3
• Polarizability: 20.971684 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Partition Coefficient: 3.15576
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%; 95+%