ethyl 6-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 288193
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: CCOC(=O)c1nc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-4-3-5-7(13-6)9(10,11)12/h3-5H,2H2,1H3
• InChIKey: YGQOXSZLOJDQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 6-(trifluoromethyl)picolinate

Database IDs

• CAS Number: 1010422-92-0
• MDL Number: MFCD11036140
• PubChem SID: 180673724
• PubChem CID: 45158823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5654073
• LogD (pH = 7.4): 2.5654075
• Log P: 2.5654075
• Molar Refractivity: 45.9047 cm^3
• Polarizability: 17.047688 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%