N-(5-amino-2-fluorophenyl)-2-(4-ethylphenoxy)acetamide

• ChemBase ID: 23257
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: c1(NC(=O)COc2ccc(cc2)CC)cc(N)ccc1F
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C16H17FN2O2/c1-2-11-3-6-13(7-4-11)21-10-16(20)19-15-9-12(18)5-8-14(15)17/h3-9H,2,10,18H2,1H3,(H,19,20)
• InChIKey: CYQSLNFEJJXMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(4-ethylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(4-ethylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(4-ethylphenoxy)-acetamide

Database IDs

• MDL Number: MFCD09739661
• PubChem SID: 160986564
• PubChem CID: 16792855

CALCULATED PROPERTIES

• Acid pKa: 11.1610565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9955223
• LogD (pH = 7.4): 2.9995022
• Log P: 2.9996257
• Molar Refractivity: 81.4421 cm^3
• Polarizability: 29.891283 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false