N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxamide

• ChemBase ID: 96390
• Molecular Formular: C16H7ClF5NO2
• Molecular Mass: 375.677296
• Monoisotopic Mass: 375.00854725
• SMILES: o1c(c(c2c1c(c(c(c2F)F)F)F)C(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: Clc1cc(ccc1F)NC(=O)c1c(C)oc2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C16H7ClF5NO2/c1-5-9(16(24)23-6-2-3-8(18)7(17)4-6)10-11(19)12(20)13(21)14(22)15(10)25-5/h2-4H,1H3,(H,23,24)
• InChIKey: IVXGDZMDTPDVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxamide
• Synonyms: N3-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrafluoro-2-methylbenzo[b]furan-3-carboxamide

Database IDs

• MDL Number: MFCD00099511
• PubChem SID: 162083039
• PubChem CID: 2781432

CALCULATED PROPERTIES

• Acid pKa: 10.1432905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.74136
• LogD (pH = 7.4): 4.7406254
• Log P: 4.7413697
• Molar Refractivity: 81.4691 cm^3
• Polarizability: 29.820799 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true