ethyl 2-(trifluoromethyl)quinoline-7-carboxylate

• ChemBase ID: 97666
• Molecular Formular: C13H10F3NO2
• Molecular Mass: 269.2192096
• Monoisotopic Mass: 269.06636323
• SMILES: n1c(ccc2ccc(cc12)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nc(cc2)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2/c1-2-19-12(18)9-4-3-8-5-6-11(13(14,15)16)17-10(8)7-9/h3-7H,2H2,1H3
• InChIKey: MYVVEXBDJHCQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(trifluoromethyl)quinoline-7-carboxylate
• IUPAC Traditional name: ethyl 2-(trifluoromethyl)quinoline-7-carboxylate
• Synonyms: 7-(Ethoxycarbonyl)-2-(trifluoromethyl)quinoline; Ethyl 2-(trifluoromethyl)quinoline-7-carboxylate

Database IDs

• CAS Number: 952182-55-7
• PubChem SID: 162084251
• PubChem CID: 45073298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7548835
• LogD (pH = 7.4): 3.7548842
• Log P: 3.7548842
• Molar Refractivity: 62.3549 cm^3
• Polarizability: 24.261335 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon