N-(5-amino-2-fluorophenyl)-4-tert-butylbenzamide

• ChemBase ID: 23255
• Molecular Formular: C17H19FN2O
• Molecular Mass: 286.3439632
• Monoisotopic Mass: 286.14814146
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C(C)(C)C)F
• InChI: InChI=1S/C17H19FN2O/c1-17(2,3)12-6-4-11(5-7-12)16(21)20-15-10-13(19)8-9-14(15)18/h4-10H,19H2,1-3H3,(H,20,21)
• InChIKey: OSFGMKXXBJNGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-4-tert-butylbenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-4-tert-butylbenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-4-(tert-butyl)benzamide

Database IDs

• MDL Number: MFCD09042944
• PubChem SID: 160986562
• PubChem CID: 16770659

CALCULATED PROPERTIES

• Acid pKa: 10.854291
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9198697
• LogD (pH = 7.4): 3.9237645
• Log P: 3.9239628
• Molar Refractivity: 85.1742 cm^3
• Polarizability: 31.012558 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false