ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 29709
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(=O)(c1ccc(nc1C)C(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c1-3-16-9(15)7-4-5-8(10(11,12)13)14-6(7)2/h4-5H,3H2,1-2H3
• InChIKey: VWUMOTRXCZMICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Ethyl 2-methyl-6-(trifluoromethyl)nicotinate; Ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

Database IDs

• CAS Number: 380355-65-7
• MDL Number: MFCD10688283
• PubChem SID: 160993016
• PubChem CID: 11564892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5109222
• LogD (pH = 7.4): 2.5109272
• Log P: 2.5109272
• Molar Refractivity: 50.8682 cm^3
• Polarizability: 18.76259 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false