3-methyl-4-(trifluoromethoxy)pyridine-2-carbaldehyde

• ChemBase ID: 807205
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: n1c(c(c(cc1)OC(F)(F)F)C)C=O
• Canonical SMILES: O=Cc1nccc(c1C)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-5-6(4-13)12-3-2-7(5)14-8(9,10)11/h2-4H,1H3
• InChIKey: OMXRHULQJXCFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(trifluoromethoxy)pyridine-2-carbaldehyde
• IUPAC Traditional name: 3-methyl-4-(trifluoromethoxy)pyridine-2-carbaldehyde
• Synonyms: 3-METHYL-4-TRIFLUOROMETHOXY-PYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0304806
• LogD (pH = 7.4): 3.0863864
• Log P: 3.0871518
• Molar Refractivity: 38.2114 cm^3
• Polarizability: 15.211998 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%