3-amino-N-(3-chloro-4-fluorophenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 115184
• Molecular Formular: C15H10ClFN2O2
• Molecular Mass: 304.7035032
• Monoisotopic Mass: 304.04148347
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C15H10ClFN2O2/c16-10-7-8(5-6-11(10)17)19-15(20)14-13(18)9-3-1-2-4-12(9)21-14/h1-7H,18H2,(H,19,20)
• InChIKey: LWYFBBYNHPGJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588891
• PubChem SID: 162101291
• PubChem CID: 28289603

CALCULATED PROPERTIES

• Acid pKa: 9.978936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7120621
• LogD (pH = 7.4): 3.7109892
• Log P: 3.7120757
• Molar Refractivity: 80.0317 cm^3
• Polarizability: 30.038736 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.011

Product Information

• Purity: 95+%