5-(2-bromoethyl)-2-(trifluoromethyl)pyridine

• ChemBase ID: 801464
• Molecular Formular: C8H7BrF3N
• Molecular Mass: 254.0470896
• Monoisotopic Mass: 252.97139589
• SMILES: n1c(ccc(c1)CCBr)C(F)(F)F
• Canonical SMILES: BrCCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H7BrF3N/c9-4-3-6-1-2-7(13-5-6)8(10,11)12/h1-2,5H,3-4H2
• InChIKey: LSKSPSVNBRYJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoethyl)-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-(2-bromoethyl)-2-(trifluoromethyl)pyridine
• Synonyms: 5-(2-BROMOETHYL)-2-(TRIFLUOROMETHYL)PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0805793
• LogD (pH = 7.4): 3.0806696
• Log P: 3.0806708
• Molar Refractivity: 47.1082 cm^3
• Polarizability: 17.28264 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%