N-(3-amino-4-fluorophenyl)-2-ethoxyacetamide

• ChemBase ID: 45363
• Molecular Formular: C10H13FN2O2
• Molecular Mass: 212.2208232
• Monoisotopic Mass: 212.09610589
• SMILES: c1(cc(NC(=O)COCC)ccc1F)N
• Canonical SMILES: CCOCC(=O)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C10H13FN2O2/c1-2-15-6-10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,2,6,12H2,1H3,(H,13,14)
• InChIKey: NJNXATMAGYMCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09732594
• PubChem SID: 162050126
• PubChem CID: 16785858

CALCULATED PROPERTIES

• Acid pKa: 13.125308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.707257
• LogD (pH = 7.4): 0.70741576
• Log P: 0.70741856
• Molar Refractivity: 57.0398 cm^3
• Polarizability: 20.454689 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