2-iodo-4-(trifluoromethyl)pyridine

• ChemBase ID: 813721
• Molecular Formular: C6H3F3IN
• Molecular Mass: 272.9943996
• Monoisotopic Mass: 272.92623176
• SMILES: n1c(cc(cc1)C(F)(F)F)I
• Canonical SMILES: Ic1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F3IN/c7-6(8,9)4-1-2-11-5(10)3-4/h1-3H
• InChIKey: PCUPRDLSSLJRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-iodo-4-(trifluoromethyl)pyridine
• Synonyms: 2-iodo-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 326894-74-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5949254
• LogD (pH = 7.4): 2.5949535
• Log P: 2.594954
• Molar Refractivity: 42.9454 cm^3
• Polarizability: 16.40083 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%