1-tert-butyl-6,7-difluoro-1H-1,3-benzodiazole

• ChemBase ID: 291114
• Molecular Formular: C11H12F2N2
• Molecular Mass: 210.2231864
• Monoisotopic Mass: 210.09685483
• SMILES: Fc1c2n(C(C)(C)C)cnc2ccc1F
• Canonical SMILES: Fc1ccc2c(c1F)n(cn2)C(C)(C)C
• InChI: InChI=1S/C11H12F2N2/c1-11(2,3)15-6-14-8-5-4-7(12)9(13)10(8)15/h4-6H,1-3H3
• InChIKey: IIINQDFVLFHIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-6,7-difluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-tert-butyl-6,7-difluoro-1,3-benzodiazole
• Synonyms: 1-(tert-Butyl)-6,7-difluoro-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1314987-35-3
• MDL Number: MFCD19684116
• PubChem SID: 180676645
• PubChem CID: 54758748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3631682
• LogD (pH = 7.4): 2.8092844
• Log P: 2.8225436
• Molar Refractivity: 54.1036 cm^3
• Polarizability: 21.252644 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%