N-(5-amino-2-fluorophenyl)-4-propoxybenzamide

• ChemBase ID: 23288
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C16H17FN2O2/c1-2-9-21-13-6-3-11(4-7-13)16(20)19-15-10-12(18)5-8-14(15)17/h3-8,10H,2,9,18H2,1H3,(H,19,20)
• InChIKey: JRDZWWNHTRBGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997405
• PubChem SID: 160986595
• PubChem CID: 28306738

CALCULATED PROPERTIES

• Acid pKa: 10.9233265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0970647
• LogD (pH = 7.4): 3.1003966
• Log P: 3.1005657
• Molar Refractivity: 82.2441 cm^3
• Polarizability: 29.942087 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