N-(5-amino-2-fluorophenyl)-2-(2-tert-butylphenoxy)acetamide

• ChemBase ID: 23316
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: c1(NC(=O)COc2c(C(C)(C)C)cccc2)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1ccccc1C(C)(C)C
• InChI: InChI=1S/C18H21FN2O2/c1-18(2,3)13-6-4-5-7-16(13)23-11-17(22)21-15-10-12(20)8-9-14(15)19/h4-10H,11,20H2,1-3H3,(H,21,22)
• InChIKey: QHTMCWWOOSPYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997431
• PubChem SID: 160986623
• PubChem CID: 28306766

CALCULATED PROPERTIES

• Acid pKa: 11.16104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5827982
• LogD (pH = 7.4): 3.5865712
• Log P: 3.586692
• Molar Refractivity: 90.4658 cm^3
• Polarizability: 33.565422 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