2-bromo-6-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate

• ChemBase ID: 95325
• Molecular Formular: C14H5BrClF3N2O6
• Molecular Mass: 469.5515096
• Monoisotopic Mass: 467.89716023
• SMILES: [N+](=O)(c1c(c(cc(c1)C(F)(F)F)Br)OC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Oc1c(Br)cc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H5BrClF3N2O6/c15-8-4-7(14(17,18)19)5-11(21(25)26)12(8)27-13(22)6-1-2-9(16)10(3-6)20(23)24/h1-5H
• InChIKey: COAKHCPWHNIORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate
• IUPAC Traditional name: 2-bromo-6-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate
• Synonyms: 2-bromo-6-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate

Database IDs

• MDL Number: MFCD00117198
• PubChem SID: 162081975
• PubChem CID: 2779575

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7652955
• LogD (pH = 7.4): 5.7652955
• Log P: 5.7652955
• Molar Refractivity: 90.9116 cm^3
• Polarizability: 32.959927 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false