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

• ChemBase ID: 291106
• Molecular Formular: C10H10BrFN2
• Molecular Mass: 257.1022032
• Monoisotopic Mass: 256.00113855
• SMILES: CC(n1cnc2cc(Br)c(F)cc12)C
• Canonical SMILES: Brc1cc2ncn(c2cc1F)C(C)C
• InChI: InChI=1S/C10H10BrFN2/c1-6(2)14-5-13-9-3-7(11)8(12)4-10(9)14/h3-6H,1-2H3
• InChIKey: PSRVEAXHAVOZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoro-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-6-fluoro-1-isopropyl-1,3-benzodiazole
• Synonyms: 5-Bromo-6-fluoro-1-isopropyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1314987-85-3
• MDL Number: MFCD19684119
• PubChem SID: 180676637
• PubChem CID: 54758740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9057221
• LogD (pH = 7.4): 3.1629841
• Log P: 3.1680176
• Molar Refractivity: 56.8718 cm^3
• Polarizability: 22.54371 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%