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

• ChemBase ID: 23313
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: c1(cc(C(C)(C)C)ccc1OCC(=O)Nc1cc(N)ccc1F)C(C)(C)C
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)COc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C22H29FN2O2/c1-21(2,3)14-7-10-19(16(11-14)22(4,5)6)27-13-20(26)25-18-12-15(24)8-9-17(18)23/h7-12H,13,24H2,1-6H3,(H,25,26)
• InChIKey: JXMGYHKKBJWARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997428
• PubChem SID: 160986620
• PubChem CID: 28306762

CALCULATED PROPERTIES

• Acid pKa: 11.16104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1278377
• LogD (pH = 7.4): 5.131627
• Log P: 5.131748
• Molar Refractivity: 109.1317 cm^3
• Polarizability: 40.843548 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false