N-(5-amino-2-fluorophenyl)-2-(4-tert-butylphenoxy)acetamide

• ChemBase ID: 23292
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: c1(NC(=O)COc2ccc(C(C)(C)C)cc2)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H21FN2O2/c1-18(2,3)12-4-7-14(8-5-12)23-11-17(22)21-16-10-13(20)6-9-15(16)19/h4-10H,11,20H2,1-3H3,(H,21,22)
• InChIKey: SBZDTCNOPYLLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(4-tert-butylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(4-tert-butylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-[4-(tert-butyl)-phenoxy]acetamide

Database IDs

• MDL Number: MFCD09997409
• PubChem SID: 160986599
• PubChem CID: 28306742

CALCULATED PROPERTIES

• Acid pKa: 11.1610565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5826225
• LogD (pH = 7.4): 3.5865688
• Log P: 3.586692
• Molar Refractivity: 90.4658 cm^3
• Polarizability: 33.56389 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