3-iodo-2-(trifluoromethyl)pyridine

• ChemBase ID: 100458
• Molecular Formular: C6H3F3IN
• Molecular Mass: 272.9943996
• Monoisotopic Mass: 272.92623176
• SMILES: n1c(c(ccc1)I)C(F)(F)F
• Canonical SMILES: Ic1cccnc1C(F)(F)F
• InChI: InChI=1S/C6H3F3IN/c7-6(8,9)5-4(10)2-1-3-11-5/h1-3H
• InChIKey: AXIRKFLGSOEBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-iodo-2-(trifluoromethyl)pyridine
• Synonyms: 3-Iodo-2-(trifluoromethyl)pyridine 97%; 3-Iodo-2-(trifluoroMethyl)pyridine

Database IDs

• CAS Number: 590371-71-4
• MDL Number: MFCD08234938
• PubChem SID: 162086311
• PubChem CID: 25210502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9482157
• LogD (pH = 7.4): 2.9482167
• Log P: 2.9482167
• Molar Refractivity: 42.8653 cm^3
• Polarizability: 16.339062 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%