ethyl 5-cyano-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 95228
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: n1c(c(cc(c1C)C#N)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)C
• InChI: InChI=1S/C11H9F3N2O2/c1-3-18-10(17)8-4-7(5-15)6(2)16-9(8)11(12,13)14/h4H,3H2,1-2H3
• InChIKey: CEHOHKHJMDKBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ethyl 5-cyano-6-methyl-2-(trifluoromethyl)nicotinate

Database IDs

• MDL Number: MFCD01312037
• PubChem SID: 162081878
• PubChem CID: 2779431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3670235
• LogD (pH = 7.4): 2.3670235
• Log P: 2.3670235
• Molar Refractivity: 56.5898 cm^3
• Polarizability: 20.638887 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true