N-(5-amino-2-fluorophenyl)-2-(3,4-dimethylphenoxy)acetamide

• ChemBase ID: 23265
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: c1(NC(=O)COc2cc(c(cc2)C)C)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H17FN2O2/c1-10-3-5-13(7-11(10)2)21-9-16(20)19-15-8-12(18)4-6-14(15)17/h3-8H,9,18H2,1-2H3,(H,19,20)
• InChIKey: LAGSTLLLHHOIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(3,4-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(3,4-dimethylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(3,4-dimethylphenoxy) acetamide

Database IDs

• MDL Number: MFCD09733801
• PubChem SID: 160986572
• PubChem CID: 16787042

CALCULATED PROPERTIES

• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.161056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0643005
• LogD (pH = 7.4): 3.0683541
• Log P: 3.0684786
• Molar Refractivity: 81.8823 cm^3
• Polarizability: 29.816761 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false