ethyl 3-chloro-6-(trifluoromethyl)quinoxaline-2-carboxylate

• ChemBase ID: 802266
• Molecular Formular: C12H8ClF3N2O2
• Molecular Mass: 304.6523296
• Monoisotopic Mass: 304.02263985
• SMILES: c1cc2c(cc1C(F)(F)F)nc(c(n2)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nc2ccc(cc2nc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O2/c1-2-20-11(19)9-10(13)18-8-5-6(12(14,15)16)3-4-7(8)17-9/h3-5H,2H2,1H3
• InChIKey: PKAZXROSEIOTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-6-(trifluoromethyl)quinoxaline-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-6-(trifluoromethyl)quinoxaline-2-carboxylate
• Synonyms: ETHYL 3-CHLORO-6-(TRIFLUOROMETHYL)QUINOXALINE-2-CARBOXYLATE

Database IDs

• CAS Number: 194423-80-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.547284
• LogD (pH = 7.4): 3.547284
• Log P: 3.547284
• Molar Refractivity: 65.6921 cm^3
• Polarizability: 25.518387 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%