ethyl 2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 100601
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: n1c(c(ccc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cccnc1C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h3-5H,2H2,1H3
• InChIKey: UNDXNPHDXSFEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Ethyl 2-(trifluoromethyl)nicotinate; 2-trifluoromethyl-nicotinic acid ethyl ester

Database IDs

• CAS Number: 208517-35-5
• MDL Number: MFCD08741365
• PubChem SID: 162087743
• PubChem CID: 10236107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3795564
• LogD (pH = 7.4): 2.3795571
• Log P: 2.3795571
• Molar Refractivity: 46.2767 cm^3
• Polarizability: 17.043554 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%