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

• ChemBase ID: 807210
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: n1c(cc(cc1)OCC(F)(F)F)C=O
• Canonical SMILES: O=Cc1nccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-14-7-1-2-12-6(3-7)4-13/h1-4H,5H2
• InChIKey: PPFGLTXTUJZAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 19.85872
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8563951
• LogD (pH = 7.4): 1.9388751
• Log P: 1.9400438
• Molar Refractivity: 42.0132 cm^3
• Polarizability: 15.272158 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%