2-bromo-2-nitro-3-[3-(trifluoromethyl)benzoyloxy]propyl 3-(trifluoromethyl)benzoate

• ChemBase ID: 95391
• Molecular Formular: C19H12BrF6NO6
• Molecular Mass: 544.1960992
• Monoisotopic Mass: 542.97521843
• SMILES: [N+](=O)(C(COC(=O)c1cccc(c1)C(F)(F)F)(COC(=O)c1cc(ccc1)C(F)(F)F)Br)[O-]
• Canonical SMILES: [O-][N+](=O)C(COC(=O)c1cccc(c1)C(F)(F)F)(COC(=O)c1cccc(c1)C(F)(F)F)Br
• InChI: InChI=1S/C19H12BrF6NO6/c20-17(27(30)31,9-32-15(28)11-3-1-5-13(7-11)18(21,22)23)10-33-16(29)12-4-2-6-14(8-12)19(24,25)26/h1-8H,9-10H2
• InChIKey: ADQBBRZJAOFRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-nitro-3-[3-(trifluoromethyl)benzoyloxy]propyl 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: 2-bromo-2-nitro-3-[3-(trifluoromethyl)benzoyloxy]propyl 3-(trifluoromethyl)benzoate
• Synonyms: 2-bromo-2-nitro-3-{[3-(trifluoromethyl)benzoyl]oxy}propyl 3-(trifluoromethyl)benzoate

Database IDs

• MDL Number: MFCD00177848
• PubChem SID: 162082040
• PubChem CID: 2779694

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6365905
• LogD (pH = 7.4): 6.6365905
• Log P: 6.6365905
• Molar Refractivity: 104.2553 cm^3
• Polarizability: 38.445805 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false