1-benzyl-5-bromo-6-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 291172
• Molecular Formular: C14H10BrFN2
• Molecular Mass: 305.1450032
• Monoisotopic Mass: 304.00113855
• SMILES: Fc1c(Br)cc2c(n(Cc3ccccc3)cn2)c1
• Canonical SMILES: Brc1cc2ncn(c2cc1F)Cc1ccccc1
• InChI: InChI=1S/C14H10BrFN2/c15-11-6-13-14(7-12(11)16)18(9-17-13)8-10-4-2-1-3-5-10/h1-7,9H,8H2
• InChIKey: WZHHXIVITKECOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-bromo-6-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-benzyl-5-bromo-6-fluoro-1,3-benzodiazole
• Synonyms: 1-Benzyl-5-bromo-6-fluoro-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1314988-10-7
• MDL Number: MFCD19684120
• PubChem SID: 180676703
• PubChem CID: 54758752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8626242
• LogD (pH = 7.4): 4.1142373
• Log P: 4.1191077
• Molar Refractivity: 72.317 cm^3
• Polarizability: 28.376457 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%