N-(5-amino-2-fluorophenyl)-2-(2,5-dimethylphenoxy)acetamide

• ChemBase ID: 23256
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: c1(NC(=O)COc2c(ccc(c2)C)C)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1cc(C)ccc1C
• InChI: InChI=1S/C16H17FN2O2/c1-10-3-4-11(2)15(7-10)21-9-16(20)19-14-8-12(18)5-6-13(14)17/h3-8H,9,18H2,1-2H3,(H,19,20)
• InChIKey: SHRLQLFULDCUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738438
• PubChem SID: 160986563
• PubChem CID: 16791639

CALCULATED PROPERTIES

• Acid pKa: 11.161041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0644836
• LogD (pH = 7.4): 3.0683563
• Log P: 3.0684786
• Molar Refractivity: 81.8823 cm^3
• Polarizability: 29.817942 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false