ethyl 2-[5-(trifluoromethoxy)pyridin-2-yl]acetate

• ChemBase ID: 815395
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: O(C(=O)Cc1ncc(cc1)OC(F)(F)F)CC
• Canonical SMILES: CCOC(=O)Cc1ccc(cn1)OC(F)(F)F
• InChI: InChI=1S/C10H10F3NO3/c1-2-16-9(15)5-7-3-4-8(6-14-7)17-10(11,12)13/h3-4,6H,2,5H2,1H3
• InChIKey: KKVWHTZLFNEPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(trifluoromethoxy)pyridin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(trifluoromethoxy)pyridin-2-yl]acetate
• Synonyms: ethyl 2-(5-(trifluoromethoxy)pyridin-2-yl)acetate

Database IDs

• CAS Number: 1060815-00-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.707231
• LogD (pH = 7.4): 2.7129126
• Log P: 2.7129855
• Molar Refractivity: 47.4247 cm^3
• Polarizability: 19.640684 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%