6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde

• ChemBase ID: 293431
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: O=Cc1ccc(OCC(F)(F)F)nc1
• Canonical SMILES: O=Cc1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-14-7-2-1-6(4-13)3-12-7/h1-4H,5H2
• InChIKey: XKOBNYABZGUMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
• Synonyms: 6-(2,2,2-Trifluoroethoxy)nicotinaldehyde; 6-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 159981-19-8
• PubChem SID: 180678962
• PubChem CID: 21698499

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8599148
• LogD (pH = 7.4): 1.8599577
• Log P: 1.8599583
• Molar Refractivity: 42.7119 cm^3
• Polarizability: 15.272912 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%