3-(3-bromo-2,6-dimethoxy-5-nitrobenzoyl)-1-(pentafluorophenyl)urea

• ChemBase ID: 95354
• Molecular Formular: C16H9BrF5N3O6
• Molecular Mass: 514.155176
• Monoisotopic Mass: 512.95948812
• SMILES: [N+](=O)(c1c(c(c(c(c1)Br)OC)C(=O)NC(=O)Nc1c(c(c(c(c1F)F)F)F)F)OC)[O-]
• Canonical SMILES: COc1c(Br)cc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)[N+](=O)[O-]
• InChI: InChI=1S/C16H9BrF5N3O6/c1-30-13-4(17)3-5(25(28)29)14(31-2)6(13)15(26)24-16(27)23-12-10(21)8(19)7(18)9(20)11(12)22/h3H,1-2H3,(H2,23,24,26,27)
• InChIKey: ZAKIGDAVHJBXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00828881
• PubChem SID: 162082004
• PubChem CID: 2779629

CALCULATED PROPERTIES

• Acid pKa: 6.37614
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7729042
• LogD (pH = 7.4): 2.8114994
• Log P: 3.8270974
• Molar Refractivity: 98.79 cm^3
• Polarizability: 35.28118 Å^3
• Polar Surface Area: 122.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false