6-bromo-4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 287978
• Molecular Formular: C11H12BrFN2
• Molecular Mass: 271.1287832
• Monoisotopic Mass: 270.01678861
• SMILES: Cc1nc2c(F)cc(Br)cc2n1C(C)C
• Canonical SMILES: Brc1cc(F)c2c(c1)n(C(C)C)c(n2)C
• InChI: InChI=1S/C11H12BrFN2/c1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15/h4-6H,1-3H3
• InChIKey: SJQZRZLUEGCXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 6-bromo-4-fluoro-1-isopropyl-2-methyl-1,3-benzodiazole
• Synonyms: 6-Bromo-4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1231930-33-8
• PubChem SID: 180673509
• PubChem CID: 56971662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.213876
• LogD (pH = 7.4): 3.2900121
• Log P: 3.2910824
• Molar Refractivity: 61.3125 cm^3
• Polarizability: 24.287542 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%