ethyl 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate

• ChemBase ID: 98734
• Molecular Formular: C15H12F3NO3
• Molecular Mass: 311.2558896
• Monoisotopic Mass: 311.07692791
• SMILES: n1c(ccc(c1)C(F)(F)F)Oc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO3/c1-2-21-14(20)10-3-6-12(7-4-10)22-13-8-5-11(9-19-13)15(16,17)18/h3-9H,2H2,1H3
• InChIKey: RYRGALDFZNYCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
• IUPAC Traditional name: ethyl 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
• Synonyms: Ethyl 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate

Database IDs

• PubChem SID: 162105265
• PubChem CID: 4271674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0884433
• LogD (pH = 7.4): 4.0884514
• Log P: 4.0884514
• Molar Refractivity: 73.203 cm^3
• Polarizability: 27.188078 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant