ethyl 2-(3-{[3-(trifluoromethyl)phenyl]carbamoyl}pyridin-2-yl)acetate

• ChemBase ID: 40488
• Molecular Formular: C17H15F3N2O3
• Molecular Mass: 352.3078096
• Monoisotopic Mass: 352.10347701
• SMILES: C(=O)(c1c(CC(=O)OCC)nccc1)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1ncccc1C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N2O3/c1-2-25-15(23)10-14-13(7-4-8-21-14)16(24)22-12-6-3-5-11(9-12)17(18,19)20/h3-9H,2,10H2,1H3,(H,22,24)
• InChIKey: QAQMFPSVVOFUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-{[3-(trifluoromethyl)phenyl]carbamoyl}pyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-{[3-(trifluoromethyl)phenyl]carbamoyl}pyridin-2-yl)acetate
• Synonyms: 2-(Ethoxycarbonylmethyl)-3'-(trifluoromethyl)nicotinanilide; Ethyl 2-(3-{[3-(trifluoromethyl)anilino]carbonyl}pyridin-2-yl)acetate 97%; Ethyl 2-(3-{[3-(trifluoromethyl)anilino]carbonyl}-2-pyridinyl)acetate

Database IDs

• MDL Number: MFCD00974992
• PubChem SID: 162045251
• PubChem CID: 1490623

CALCULATED PROPERTIES

• Acid pKa: 10.767241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.250926
• LogD (pH = 7.4): 3.2514217
• Log P: 3.2516074
• Molar Refractivity: 85.8616 cm^3
• Polarizability: 31.334448 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%