2-(trifluoromethyl)-5-[2-(trimethylsilyl)ethynyl]pyridine-4-carbaldehyde

• ChemBase ID: 796705
• Molecular Formular: C12H12F3NOSi
• Molecular Mass: 271.3104896
• Monoisotopic Mass: 271.0640252
• SMILES: c1(cc(ncc1C#C[Si](C)(C)C)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cc(ncc1C#C[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/C12H12F3NOSi/c1-18(2,3)5-4-9-7-16-11(12(13,14)15)6-10(9)8-17/h6-8H,1-3H3
• InChIKey: MYBFNZIOSLSINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-5-[2-(trimethylsilyl)ethynyl]pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-(trifluoromethyl)-5-[2-(trimethylsilyl)ethynyl]pyridine-4-carbaldehyde
• Synonyms: 2-(TrifluoroMethyl)-5-((triMethylsilyl)ethynyl)isonicotinaldehyde

Database IDs

• CAS Number: 1356087-40-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6913
• LogD (pH = 7.4): 3.6913
• Log P: 3.6913
• Molar Refractivity: 56.3234 cm^3
• Polarizability: 23.52507 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%