N-(5-amino-2-fluorophenyl)-2-(2-methylpropoxy)benzamide

• ChemBase ID: 23293
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: C(=O)(c1c(OCC(C)C)cccc1)Nc1cc(N)ccc1F
• Canonical SMILES: CC(COc1ccccc1C(=O)Nc1cc(N)ccc1F)C
• InChI: InChI=1S/C17H19FN2O2/c1-11(2)10-22-16-6-4-3-5-13(16)17(21)20-15-9-12(19)7-8-14(15)18/h3-9,11H,10,19H2,1-2H3,(H,20,21)
• InChIKey: UBLYIFXCJVNECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(2-methylpropoxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(2-methylpropoxy)benzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-isobutoxybenzamide

Database IDs

• MDL Number: MFCD09997410
• PubChem SID: 160986600
• PubChem CID: 28306743

CALCULATED PROPERTIES

• Acid pKa: 10.326481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4616964
• LogD (pH = 7.4): 3.464996
• Log P: 3.4655385
• Molar Refractivity: 86.7157 cm^3
• Polarizability: 31.781519 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