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

• ChemBase ID: 23270
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: C(=O)(Nc1cc(N)ccc1F)C(Oc1ccccc1)C
• Canonical SMILES: O=C(C(Oc1ccccc1)C)Nc1cc(N)ccc1F
• InChI: InChI=1S/C15H15FN2O2/c1-10(20-12-5-3-2-4-6-12)15(19)18-14-9-11(17)7-8-13(14)16/h2-10H,17H2,1H3,(H,18,19)
• InChIKey: PJCCQMZFZPYCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09731718
• PubChem SID: 160986577
• PubChem CID: 16784973

CALCULATED PROPERTIES

• Acid pKa: 11.098611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6060493
• LogD (pH = 7.4): 2.6102624
• Log P: 2.6104
• Molar Refractivity: 76.2938 cm^3
• Polarizability: 28.132092 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