N-(5-amino-2-fluorophenyl)-2-(3-methylphenoxy)propanamide

• ChemBase ID: 23266
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: C(=O)(Nc1cc(N)ccc1F)C(Oc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)OC(C(=O)Nc1cc(N)ccc1F)C
• InChI: InChI=1S/C16H17FN2O2/c1-10-4-3-5-13(8-10)21-11(2)16(20)19-15-9-12(18)6-7-14(15)17/h3-9,11H,18H2,1-2H3,(H,19,20)
• InChIKey: SWVZTPZDFILKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09742187
• PubChem SID: 160986573
• PubChem CID: 16795362

CALCULATED PROPERTIES

• Acid pKa: 11.098611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1194112
• LogD (pH = 7.4): 3.123683
• Log P: 3.1238213
• Molar Refractivity: 81.335 cm^3
• Polarizability: 29.892548 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