2,2,2-trifluoroethyl 3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase ID: 281065
• Molecular Formular: C11H9F3N2O3
• Molecular Mass: 274.1959696
• Monoisotopic Mass: 274.05652682
• SMILES: N1(C(=O)OCC(F)(F)F)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H9F3N2O3/c12-11(13,14)6-19-10(18)16-5-9(17)15-7-3-1-2-4-8(7)16/h1-4H,5-6H2,(H,15,17)
• InChIKey: LCNRXZLJFBWQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 3-oxo-2,4-dihydroquinoxaline-1-carboxylate
• Synonyms: 2,2,2-trifluoroethyl 3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxylate

Database IDs

• MDL Number: MFCD11099808
• PubChem SID: 180666596
• PubChem CID: 39871446

CALCULATED PROPERTIES

• Acid pKa: 12.255325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5884489
• LogD (pH = 7.4): 1.5884433
• Log P: 1.588449
• Molar Refractivity: 59.4145 cm^3
• Polarizability: 21.496202 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%