5-[(E)-2-bromoethenyl]-2-(trifluoromethyl)pyridine

• ChemBase ID: 800577
• Molecular Formular: C8H5BrF3N
• Molecular Mass: 252.0312096
• Monoisotopic Mass: 250.95574583
• SMILES: n1c(ccc(c1)/C=C/Br)C(F)(F)F
• Canonical SMILES: Br/C=C/c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3N/c9-4-3-6-1-2-7(13-5-6)8(10,11)12/h1-5H/b4-3+
• InChIKey: KGTVNQCXOLXZMI-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-bromoethenyl]-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-[(E)-2-bromoethenyl]-2-(trifluoromethyl)pyridine
• Synonyms: 5-[(E)-2-BROMOVINYL]-2-(TRIFLUOROMETHYL)PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2378604
• LogD (pH = 7.4): 3.2378795
• Log P: 3.2378798
• Molar Refractivity: 46.8087 cm^3
• Polarizability: 17.16113 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%