5-iodo-2-(trifluoromethyl)pyridine

• ChemBase ID: 61558
• Molecular Formular: C6H3F3IN
• Molecular Mass: 272.9943996
• Monoisotopic Mass: 272.92623176
• SMILES: C(c1ncc(cc1)I)(F)(F)F
• Canonical SMILES: Ic1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H3F3IN/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H
• InChIKey: GBAXFWLQMVBNMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-iodo-2-(trifluoromethyl)pyridine
• Synonyms: 5-Iodo-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 873107-98-3
• MDL Number: MFCD11226772
• PubChem SID: 162027299
• PubChem CID: 45598118

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.948216
• LogD (pH = 7.4): 2.9482167
• Log P: 2.9482167
• Molar Refractivity: 42.8653 cm^3
• Polarizability: 16.336994 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false