2-iodo-3-(trifluoromethyl)pyridine

• ChemBase ID: 814652
• Molecular Formular: C6H3F3IN
• Molecular Mass: 272.9943996
• Monoisotopic Mass: 272.92623176
• SMILES: n1c(c(ccc1)C(F)(F)F)I
• Canonical SMILES: Ic1ncccc1C(F)(F)F
• InChI: InChI=1S/C6H3F3IN/c7-6(8,9)4-2-1-3-11-5(4)10/h1-3H
• InChIKey: MXQOZXBATZOEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-iodo-3-(trifluoromethyl)pyridine
• Synonyms: 2-iodo-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 927434-20-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5949485
• LogD (pH = 7.4): 2.594954
• Log P: 2.594954
• Molar Refractivity: 42.9454 cm^3
• Polarizability: 16.403685 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%