tert-butyl 6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase ID: 801635
• Molecular Formular: C14H17F3N2O2
• Molecular Mass: 302.2921896
• Monoisotopic Mass: 302.12421245
• SMILES: c1cc2c(cc1C(F)(F)F)NCCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNc2c1ccc(c2)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C14H17F3N2O2/c1-13(2,3)21-12(20)19-7-6-18-10-8-9(14(15,16)17)4-5-11(10)19/h4-5,8,18H,6-7H2,1-3H3
• InChIKey: ZMATXTRTGHUYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-(trifluoromethyl)-3,4-dihydro-2H-quinoxaline-1-carboxylate
• Synonyms: TERT-BUTYL 6-(TRIFLUOROMETHYL)-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 18.51115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.926164
• LogD (pH = 7.4): 2.9273593
• Log P: 2.9273746
• Molar Refractivity: 73.6646 cm^3
• Polarizability: 26.69585 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%