2-chloro-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 229385
• Molecular Formular: C12H13ClF3NO3
• Molecular Mass: 311.6847296
• Monoisotopic Mass: 311.05360562
• SMILES: C(c1cc(NC(=O)CCl)c(cc1)OCCOC)(F)(F)F
• Canonical SMILES: COCCOc1ccc(cc1NC(=O)CCl)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3NO3/c1-19-4-5-20-10-3-2-8(12(14,15)16)6-9(10)17-11(18)7-13/h2-3,6H,4-5,7H2,1H3,(H,17,18)
• InChIKey: AQFVHMNPUFIIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[2-(2-methoxy-ethoxy)-5-trifluoromethyl-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03965301
• PubChem SID: 164285295
• PubChem CID: 2386142

CALCULATED PROPERTIES

• Acid pKa: 11.855251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4215016
• LogD (pH = 7.4): 2.4214873
• Log P: 2.4215016
• Molar Refractivity: 69.1546 cm^3
• Polarizability: 25.315464 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%