2,3-dimethoxy-5-(trifluoromethyl)pyridine

• ChemBase ID: 54483
• Molecular Formular: C8H8F3NO2
• Molecular Mass: 207.1498296
• Monoisotopic Mass: 207.05071316
• SMILES: c1(cnc(c(c1)OC)OC)C(F)(F)F
• Canonical SMILES: COc1cc(cnc1OC)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2/c1-13-6-3-5(8(9,10)11)4-12-7(6)14-2/h3-4H,1-2H3
• InChIKey: YGZKUUOTWBKZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-dimethoxy-5-(trifluoromethyl)pyridine
• Synonyms: 2,3-Dimethoxy-5-(trifluoromethyl)pyridine; 2,3-Dimethoxy-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD16610902
• PubChem SID: 162059246
• PubChem CID: 14837016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9124805
• LogD (pH = 7.4): 1.9125361
• Log P: 1.9125369
• Molar Refractivity: 43.1147 cm^3
• Polarizability: 15.842458 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8F3NO2

DETAILS

Sigma Aldrich - ADE000160

Other Notes
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