N-(5-amino-2-fluorophenyl)-4-(2-methylpropoxy)benzamide

• ChemBase ID: 23287
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)Nc1cc(N)ccc1F)C
• InChI: InChI=1S/C17H19FN2O2/c1-11(2)10-22-14-6-3-12(4-7-14)17(21)20-16-9-13(19)5-8-15(16)18/h3-9,11H,10,19H2,1-2H3,(H,20,21)
• InChIKey: ZZUNQSWIWMWOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-4-(2-methylpropoxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-4-(2-methylpropoxy)benzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-4-isobutoxybenzamide

Database IDs

• MDL Number: MFCD09997404
• PubChem SID: 160986594
• PubChem CID: 28306737

CALCULATED PROPERTIES

• Acid pKa: 10.923027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4620378
• LogD (pH = 7.4): 3.4653692
• Log P: 3.4655385
• Molar Refractivity: 86.7157 cm^3
• Polarizability: 31.778898 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