N-(5-amino-2-fluorophenyl)-2-butoxybenzamide

• ChemBase ID: 23289
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: C(=O)(c1c(OCCCC)cccc1)Nc1cc(N)ccc1F
• Canonical SMILES: CCCCOc1ccccc1C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C17H19FN2O2/c1-2-3-10-22-16-7-5-4-6-13(16)17(21)20-15-11-12(19)8-9-14(15)18/h4-9,11H,2-3,10,19H2,1H3,(H,20,21)
• InChIKey: DPZVGYXCRVKUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-butoxybenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-butoxybenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-butoxybenzamide

Database IDs

• MDL Number: MFCD09997406
• PubChem SID: 160986596
• PubChem CID: 28306739

CALCULATED PROPERTIES

• Acid pKa: 10.326833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.541292
• LogD (pH = 7.4): 3.5445921
• Log P: 3.5451343
• Molar Refractivity: 86.8451 cm^3
• Polarizability: 31.78153 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false