4-methoxy-6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 814036
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(c(cnc(c1)C(F)(F)F)C=O)OC
• Canonical SMILES: COc1cc(ncc1C=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-6-2-7(8(9,10)11)12-3-5(6)4-13/h2-4H,1H3
• InChIKey: LKSHIXOTMUOVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-methoxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 4-methoxy-6-(trifluoromethyl)nicotinaldehyde

Database IDs

• CAS Number: 1196153-81-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5740172
• LogD (pH = 7.4): 1.5741022
• Log P: 1.5741032
• Molar Refractivity: 42.55 cm^3
• Polarizability: 15.259099 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%