2-(2-ethoxy-4-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 232332
• Molecular Formular: C18H16F3NO4
• Molecular Mass: 367.3191496
• Monoisotopic Mass: 367.10314266
• SMILES: C(c1cc(NC(=O)COc2c(cc(C=O)cc2)OCC)ccc1)(F)(F)F
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3NO4/c1-2-25-16-8-12(10-23)6-7-15(16)26-11-17(24)22-14-5-3-4-13(9-14)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,24)
• InChIKey: CYRMMLWZHDNBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-4-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-(2-ethoxy-4-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-(2-Ethoxy-4-formyl-phenoxy)-N-(3-trifluoromethyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02256326
• PubChem SID: 164288242
• PubChem CID: 1020496

CALCULATED PROPERTIES

• Acid pKa: 12.483941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5173473
• LogD (pH = 7.4): 3.5173438
• Log P: 3.5173473
• Molar Refractivity: 90.6526 cm^3
• Polarizability: 32.89429 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.929

Product Information

• Purity: 95%