2-bromo-5-(4-fluorophenyl)-1,3,4-thiadiazole

• ChemBase ID: 806603
• Molecular Formular: C8H4BrFN2S
• Molecular Mass: 259.0981632
• Monoisotopic Mass: 257.92625936
• SMILES: s1c(nnc1c1ccc(cc1)F)Br
• Canonical SMILES: Fc1ccc(cc1)c1nnc(s1)Br
• InChI: InChI=1S/C8H4BrFN2S/c9-8-12-11-7(13-8)5-1-3-6(10)4-2-5/h1-4H
• InChIKey: DZIPWLWMNSOCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(4-fluorophenyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-(4-fluorophenyl)-1,3,4-thiadiazole
• Synonyms: 2-BROMO-5-(4-FLUOROPHENYL)-1,3,4-THIADIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.979831
• LogD (pH = 7.4): 2.9798312
• Log P: 2.9798312
• Molar Refractivity: 64.332 cm^3
• Polarizability: 20.278593 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%