N-(5-amino-2-fluorophenyl)-2-methylfuran-3-carboxamide

• ChemBase ID: 258071
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: c1(C(=O)Nc2cc(N)ccc2F)c(occ1)C
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccoc1C)F
• InChI: InChI=1S/C12H11FN2O2/c1-7-9(4-5-17-7)12(16)15-11-6-8(14)2-3-10(11)13/h2-6H,14H2,1H3,(H,15,16)
• InChIKey: HVKTXOUOZJSMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-methylfuran-3-carboxamide
• Synonyms: N-(5-amino-2-fluorophenyl)-2-methyl-3-furamide

Database IDs

• MDL Number: MFCD09042644
• PubChem SID: 164313981
• PubChem CID: 16770357

CALCULATED PROPERTIES

• Acid pKa: 10.087189
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7156188
• LogD (pH = 7.4): 1.7178197
• Log P: 1.7187134
• Molar Refractivity: 64.1714 cm^3
• Polarizability: 22.440775 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.584

Product Information

• Purity: 95%