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

• ChemBase ID: 23217
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: c1(NC(=O)COc2cc(cc(c2)C)C)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H17FN2O2/c1-10-5-11(2)7-13(6-10)21-9-16(20)19-15-8-12(18)3-4-14(15)17/h3-8H,9,18H2,1-2H3,(H,19,20)
• InChIKey: BABBBVGINUPICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738376
• PubChem SID: 160986524
• PubChem CID: 16791579

CALCULATED PROPERTIES

• Acid pKa: 11.161056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0643096
• LogD (pH = 7.4): 3.0683541
• Log P: 3.0684786
• Molar Refractivity: 81.8823 cm^3
• Polarizability: 29.817472 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