2,4,6-tribromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methylaniline

• ChemBase ID: 126241
• Molecular Formular: C14H7Br3F3N3O4
• Molecular Mass: 577.9302896
• Monoisotopic Mass: 574.79387638
• SMILES: Brc1cc(Br)cc(Br)c1N(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F)C
• Canonical SMILES: Brc1cc(Br)c(c(c1)Br)N(c1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
• InChIKey: USMZPYXTVKAYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methylaniline
• IUPAC Traditional name: bromethalin
• Synonyms: Bromethalin

Database IDs

• CAS Number: 63333-35-7
• PubChem SID: 162220581
• PubChem CID: 44465
• Chemspider ID: 40463
• KEGG ID: C18697
• Unique Ingredient Identifier: GM59MTH1FS
• Wikipedia Title: Bromethalin

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.7009225
• LogD (pH = 7.4): 6.7009225
• Log P: 6.7009225
• Molar Refractivity: 102.9324 cm^3
• Polarizability: 37.48434 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false