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

• ChemBase ID: 96473
• Molecular Formular: C16H14F3NO4
• Molecular Mass: 341.2818696
• Monoisotopic Mass: 341.08749259
• SMILES: n1ccc(cc1OCCOC(=O)c1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)OCCOc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO4/c1-22-13-4-2-11(3-5-13)15(21)24-9-8-23-14-10-12(6-7-20-14)16(17,18)19/h2-7,10H,8-9H2,1H3
• InChIKey: PJPDFPMOYKVZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00209061
• PubChem SID: 162083122
• PubChem CID: 2781564

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7172139
• LogD (pH = 7.4): 3.7177281
• Log P: 3.7177348
• Molar Refractivity: 79.229 cm^3
• Polarizability: 29.700449 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true