ethyl 2-methyl-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 814474
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: O(C(=O)c1c(ccnc1C)C(F)(F)F)CC
• Canonical SMILES: CCOC(=O)c1c(C)nccc1C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c1-3-16-9(15)8-6(2)14-5-4-7(8)10(11,12)13/h4-5H,3H2,1-2H3
• InChIKey: MRBCRGKSGMPXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ethyl 2-methyl-4-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 1196153-66-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1124182
• LogD (pH = 7.4): 2.1249151
• Log P: 2.125077
• Molar Refractivity: 51.2402 cm^3
• Polarizability: 18.759848 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%