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

• ChemBase ID: 247789
• Molecular Formular: C9H6BrF3N2
• Molecular Mass: 279.0565496
• Monoisotopic Mass: 277.96664486
• SMILES: c1(nc2c([nH]1)ccc(c2)Br)CC(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)CC(F)(F)F
• InChI: InChI=1S/C9H6BrF3N2/c10-5-1-2-6-7(3-5)15-8(14-6)4-9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: PEXISVLMFCMBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20403458
• PubChem SID: 164303699
• PubChem CID: 64723933

CALCULATED PROPERTIES

• Acid pKa: 11.442114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0773535
• LogD (pH = 7.4): 3.2141635
• Log P: 3.2162843
• Molar Refractivity: 52.5914 cm^3
• Polarizability: 20.537529 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.248

Product Information

• Purity: 95%