N-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxamide

• ChemBase ID: 96389
• Molecular Formular: C18H7F10NO2
• Molecular Mass: 459.237712
• Monoisotopic Mass: 459.03171067
• SMILES: o1c(c(c2c1c(c(c(c2F)F)F)F)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: O=C(c1c(C)oc2c1c(F)c(F)c(c2F)F)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H7F10NO2/c1-5-9(10-11(19)12(20)13(21)14(22)15(10)31-5)16(30)29-8-3-6(17(23,24)25)2-7(4-8)18(26,27)28/h2-4H,1H3,(H,29,30)
• InChIKey: VNOWLCYGAYWKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099509
• PubChem SID: 162083038
• PubChem CID: 2781431

CALCULATED PROPERTIES

• Acid pKa: 9.791837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.750299
• LogD (pH = 7.4): 5.7486496
• Log P: 5.75032
• Molar Refractivity: 88.3953 cm^3
• Polarizability: 31.103825 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false