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

• ChemBase ID: 23295
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: C(=O)(c1c(OCCC)cccc1)Nc1cc(N)ccc1F
• Canonical SMILES: CCCOc1ccccc1C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C16H17FN2O2/c1-2-9-21-15-6-4-3-5-12(15)16(20)19-14-10-11(18)7-8-13(14)17/h3-8,10H,2,9,18H2,1H3,(H,19,20)
• InChIKey: DZWXIICDMUDDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997412
• PubChem SID: 160986602
• PubChem CID: 28306745

CALCULATED PROPERTIES

• Acid pKa: 10.326845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0967233
• LogD (pH = 7.4): 3.1000235
• Log P: 3.1005657
• Molar Refractivity: 82.2441 cm^3
• Polarizability: 29.944696 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