3-(3-bromo-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea

• ChemBase ID: 95350
• Molecular Formular: C16H10BrF5N2O4
• Molecular Mass: 469.157616
• Monoisotopic Mass: 467.97440991
• SMILES: N(C(=O)c1c(ccc(c1OC)Br)OC)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)Br
• InChI: InChI=1S/C16H10BrF5N2O4/c1-27-6-4-3-5(17)14(28-2)7(6)15(25)24-16(26)23-13-11(21)9(19)8(18)10(20)12(13)22/h3-4H,1-2H3,(H2,23,24,25,26)
• InChIKey: YLCMUWBTLPWOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea
• IUPAC Traditional name: 3-(3-bromo-2,6-dimethoxybenzoyl)-1-(pentafluorophenyl)urea
• Synonyms: N-(3-bromo-2,6-dimethoxybenzoyl)-N'-(2,3,4,5,6-pentafluorophenyl)urea

Database IDs

• MDL Number: MFCD00828857
• PubChem SID: 162082000
• PubChem CID: 2779618

CALCULATED PROPERTIES

• Acid pKa: 6.5166078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8470101
• LogD (pH = 7.4): 2.9847548
• Log P: 3.887113
• Molar Refractivity: 91.4653 cm^3
• Polarizability: 33.091133 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true