2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 803043
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1c(c(ncc1C(F)(F)F)OC)C=O
• Canonical SMILES: O=Cc1cc(cnc1OC)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7-5(4-13)2-6(3-12-7)8(9,10)11/h2-4H,1H3
• InChIKey: DUKUCHVAXRNGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-METHOXY-5-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Database IDs

• CAS Number: 124432-66-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7827024
• LogD (pH = 7.4): 1.7827104
• Log P: 1.7827104
• Molar Refractivity: 43.2355 cm^3
• Polarizability: 15.261525 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%