5-bromo-2-(difluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 247217
• Molecular Formular: C8H5BrF2N2
• Molecular Mass: 247.0395064
• Monoisotopic Mass: 245.96041661
• SMILES: n1c([nH]c2c1cc(cc2)Br)C(F)F
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)C(F)F
• InChI: InChI=1S/C8H5BrF2N2/c9-4-1-2-5-6(3-4)13-8(12-5)7(10)11/h1-3,7H,(H,12,13)
• InChIKey: DNVWMFVLIONESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(difluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-2-(difluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 5-bromo-2-(difluoromethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD20403496
• PubChem SID: 164303127
• PubChem CID: 64723539

CALCULATED PROPERTIES

• Acid pKa: 10.090419
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5604935
• LogD (pH = 7.4): 2.5651493
• Log P: 2.5659952
• Molar Refractivity: 47.1708 cm^3
• Polarizability: 18.889353 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%