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

• ChemBase ID: 23528
• Molecular Formular: C20H25FN2O2
• Molecular Mass: 344.4231032
• Monoisotopic Mass: 344.19000627
• SMILES: C(=O)(Nc1cc(N)ccc1F)C(Oc1c(C(CC)C)cccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1cc(N)ccc1F)Oc1ccccc1C(CC)C
• InChI: InChI=1S/C20H25FN2O2/c1-4-13(3)15-8-6-7-9-19(15)25-18(5-2)20(24)23-17-12-14(22)10-11-16(17)21/h6-13,18H,4-5,22H2,1-3H3,(H,23,24)
• InChIKey: QOMYZJZKWZAJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997522
• PubChem SID: 160986835
• PubChem CID: 46735877

CALCULATED PROPERTIES

• Acid pKa: 11.0895815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8180304
• LogD (pH = 7.4): 4.822359
• Log P: 4.8225
• Molar Refractivity: 99.6096 cm^3
• Polarizability: 37.24353 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false