3-amino-N-(3-fluorophenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 115179
• Molecular Formular: C15H11FN2O2
• Molecular Mass: 270.2584432
• Monoisotopic Mass: 270.08045582
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C15H11FN2O2/c16-9-4-3-5-10(8-9)18-15(19)14-13(17)11-6-1-2-7-12(11)20-14/h1-8H,17H2,(H,18,19)
• InChIKey: HDUYLCJRHFHZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743107
• PubChem SID: 162100312
• PubChem CID: 42281628

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.093576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1080205
• LogD (pH = 7.4): 3.1071963
• Log P: 3.108031
• Molar Refractivity: 75.2269 cm^3
• Polarizability: 28.11398 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Partition Coefficient: 2.421

Product Information

• Purity: 95+%