3-amino-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 115185
• Molecular Formular: C15H10F2N2O2
• Molecular Mass: 288.2489064
• Monoisotopic Mass: 288.07103401
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C15H10F2N2O2/c16-10-6-5-8(7-11(10)17)19-15(20)14-13(18)9-3-1-2-4-12(9)21-14/h1-7H,18H2,(H,19,20)
• InChIKey: WHYMWXGRPGDNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-amino-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide
• Synonyms: 3-amino-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD11588906
• PubChem SID: 162099877
• PubChem CID: 28289618

CALCULATED PROPERTIES

• Acid pKa: 9.64507
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2507036
• LogD (pH = 7.4): 3.248393
• Log P: 3.2507331
• Molar Refractivity: 75.4433 cm^3
• Polarizability: 27.820024 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.572

Product Information

• Purity: 95%