N-(3-amino-4-fluorophenyl)-2-(3-fluorophenoxy)acetamide

• ChemBase ID: 45548
• Molecular Formular: C14H12F2N2O2
• Molecular Mass: 278.2540864
• Monoisotopic Mass: 278.08668407
• SMILES: c1(cc(NC(=O)COc2cc(F)ccc2)ccc1F)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)F)COc1cccc(c1)F
• InChI: InChI=1S/C14H12F2N2O2/c15-9-2-1-3-11(6-9)20-8-14(19)18-10-4-5-12(16)13(17)7-10/h1-7H,8,17H2,(H,18,19)
• InChIKey: IGJBTLQPSYRWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)-2-(3-fluorophenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)-2-(3-fluorophenoxy)acetamide
• Synonyms: N-(3-Amino-4-fluorophenyl)-2-(3-fluorophenoxy)-acetamide

Database IDs

• MDL Number: MFCD09736870
• PubChem SID: 162050311
• PubChem CID: 16790095

CALCULATED PROPERTIES

• Acid pKa: 12.623648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1842194
• LogD (pH = 7.4): 2.1843336
• Log P: 2.1843376
• Molar Refractivity: 72.0163 cm^3
• Polarizability: 26.041237 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