4-bromo-2,3,5-trifluoro-6-hydrazinylpyridine

• ChemBase ID: 100810
• Molecular Formular: C5H3BrF3N3
• Molecular Mass: 241.9966296
• Monoisotopic Mass: 240.94624377
• SMILES: n1c(c(c(c(c1F)F)Br)F)NN
• Canonical SMILES: NNc1nc(F)c(c(c1F)Br)F
• InChI: InChI=1S/C5H3BrF3N3/c6-1-2(7)4(9)11-5(12-10)3(1)8/h10H2,(H,11,12)
• InChIKey: QEKOTXHCHASOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3,5-trifluoro-6-hydrazinylpyridine
• IUPAC Traditional name: 4-bromo-2,3,5-trifluoro-6-hydrazinylpyridine
• Synonyms: 4-Bromo-2,3,5-trifluoro-6-hydrazinopyridine

Database IDs

• CAS Number: 65717-66-0
• MDL Number: MFCD08436091
• PubChem SID: 162087816
• PubChem CID: 26986294

CALCULATED PROPERTIES

• Acid pKa: 16.147863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.327702
• LogD (pH = 7.4): 2.329682
• Log P: 2.3324625
• Molar Refractivity: 43.208 cm^3
• Polarizability: 14.72326 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic