3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbaldehyde

• ChemBase ID: 807209
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: n1c(c(c(cc1)OCC(F)(F)F)C)C=O
• Canonical SMILES: O=Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12/h2-4H,5H2,1H3
• InChIKey: MDECNDXLOCUJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbaldehyde
• IUPAC Traditional name: 3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbaldehyde
• Synonyms: 3-METHYL-4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 19.858465
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.229254
• LogD (pH = 7.4): 2.4496942
• Log P: 2.4534652
• Molar Refractivity: 47.0544 cm^3
• Polarizability: 16.984543 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%