ethyl 6,7-dichloro-3-(trifluoromethyl)-1,4-dihydroquinoxaline-2-carboxylate

• ChemBase ID: 96808
• Molecular Formular: C12H9Cl2F3N2O2
• Molecular Mass: 341.1132696
• Monoisotopic Mass: 339.99931756
• SMILES: [nH]1c2cc(c(cc2[nH]c(c1C(F)(F)F)C(=O)OCC)Cl)Cl
• Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)c(cc2[nH]c1C(F)(F)F)Cl
• InChI: InChI=1S/C12H9Cl2F3N2O2/c1-2-21-11(20)9-10(12(15,16)17)19-8-4-6(14)5(13)3-7(8)18-9/h3-4,18-19H,2H2,1H3
• InChIKey: WZLILJDBHZNVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,7-dichloro-3-(trifluoromethyl)-1,4-dihydroquinoxaline-2-carboxylate
• IUPAC Traditional name: ethyl 6,7-dichloro-3-(trifluoromethyl)-1,4-dihydroquinoxaline-2-carboxylate
• Synonyms: Ethyl 6,7-dichloro-1,4-dihydro-3-(trifluoromethyl)quinoxaline-2-carboxylate

Database IDs

• CAS Number: 957062-92-9
• PubChem SID: 162083454
• PubChem CID: 26985663

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.933987
• LogD (pH = 7.4): 2.9339502
• Log P: 2.9339874
• Molar Refractivity: 76.8074 cm^3
• Polarizability: 26.84946 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.44368
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: Irritant