N-(5-amino-2-fluorophenyl)-3-ethoxybenzamide

• ChemBase ID: 23305
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C15H15FN2O2/c1-2-20-12-5-3-4-10(8-12)15(19)18-14-9-11(17)6-7-13(14)16/h3-9H,2,17H2,1H3,(H,18,19)
• InChIKey: JPZXFGSIRMKQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-3-ethoxybenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-3-ethoxybenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-3-ethoxybenzamide

Database IDs

• MDL Number: MFCD09997421
• PubChem SID: 160986612
• PubChem CID: 28306755

CALCULATED PROPERTIES

• Acid pKa: 10.606883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.574525
• LogD (pH = 7.4): 2.57774
• Log P: 2.5780432
• Molar Refractivity: 77.7201 cm^3
• Polarizability: 28.10697 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false