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

• ChemBase ID: 803018
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1c(c(nc(c1)C(F)(F)F)OC)C=O
• Canonical SMILES: COc1nc(ccc1C=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7-5(4-13)2-3-6(12-7)8(9,10)11/h2-4H,1H3
• InChIKey: ITDCUBMBTZMYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-methoxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-METHOXY-6-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Database IDs

• CAS Number: 944904-45-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1685607
• LogD (pH = 7.4): 2.1685607
• Log P: 2.1685607
• Molar Refractivity: 42.8635 cm^3
• Polarizability: 15.264361 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%