2-(5-formyl-2-methoxyphenoxy)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 279847
• Molecular Formular: C12H12F3NO4
• Molecular Mass: 291.2231896
• Monoisotopic Mass: 291.07184253
• SMILES: C(CNC(=O)COc1c(ccc(c1)C=O)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1OCC(=O)NCC(F)(F)F)C=O
• InChI: InChI=1S/C12H12F3NO4/c1-19-9-3-2-8(5-17)4-10(9)20-6-11(18)16-7-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)
• InChIKey: SSROPEVEBLVPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-formyl-2-methoxyphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-(5-formyl-2-methoxyphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-(5-formyl-2-methoxyphenoxy)-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD08444971
• PubChem SID: 164335757
• PubChem CID: 16228399

CALCULATED PROPERTIES

• Acid pKa: 8.989972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2200941
• LogD (pH = 7.4): 1.2104671
• Log P: 1.2202187
• Molar Refractivity: 63.822 cm^3
• Polarizability: 23.556538 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%