N-(5-amino-2-fluorophenyl)-2-[2-(butan-2-yl)phenoxy]acetamide

• ChemBase ID: 23215
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: c1(NC(=O)COc2c(C(CC)C)cccc2)cc(N)ccc1F
• Canonical SMILES: CCC(c1ccccc1OCC(=O)Nc1cc(N)ccc1F)C
• InChI: InChI=1S/C18H21FN2O2/c1-3-12(2)14-6-4-5-7-17(14)23-11-18(22)21-16-10-13(20)8-9-15(16)19/h4-10,12H,3,11,20H2,1-2H3,(H,21,22)
• InChIKey: HIJWBFLPRKPCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-[2-(butan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-[2-(sec-butyl)phenoxy]acetamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-[2-(sec-butyl)-phenoxy]acetamide

Database IDs

• MDL Number: MFCD09997378
• PubChem SID: 160986522
• PubChem CID: 46735841

CALCULATED PROPERTIES

• Acid pKa: 11.16104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7273052
• LogD (pH = 7.4): 3.7310925
• Log P: 3.7312136
• Molar Refractivity: 90.5917 cm^3
• Polarizability: 33.566044 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false