2-(4-formyl-2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 229001
• Molecular Formular: C17H14F3NO4
• Molecular Mass: 353.2925696
• Monoisotopic Mass: 353.08749259
• SMILES: C(c1cc(NC(=O)COc2c(cc(C=O)cc2)OC)ccc1)(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3NO4/c1-24-15-7-11(9-22)5-6-14(15)25-10-16(23)21-13-4-2-3-12(8-13)17(18,19)20/h2-9H,10H2,1H3,(H,21,23)
• InChIKey: RBIVFXQGNBXZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-(4-formyl-2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-(4-Formyl-2-methoxy-phenoxy)-N-(3-trifluoromethyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02256271
• PubChem SID: 164284911
• PubChem CID: 1305481

CALCULATED PROPERTIES

• Acid pKa: 12.483941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1605394
• LogD (pH = 7.4): 3.1605358
• Log P: 3.1605394
• Molar Refractivity: 85.904 cm^3
• Polarizability: 31.082043 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.4

Product Information

• Purity: 95%