2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 807157
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: n1c(c(c(cc1C)C(F)(F)F)C=O)C
• Canonical SMILES: O=Cc1c(C)nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C9H8F3NO/c1-5-3-8(9(10,11)12)7(4-14)6(2)13-5/h3-4H,1-2H3
• InChIKey: ZYBFDMVDJCIZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2,6-DIMETHYL-4-TRIFLUOROMETHYL-PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4003383
• LogD (pH = 7.4): 1.6052868
• Log P: 1.6086645
• Molar Refractivity: 45.6418 cm^3
• Polarizability: 16.12164 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%