2-chloro-6-(trifluoromethyl)quinoxaline

• ChemBase ID: 293041
• Molecular Formular: C9H4ClF3N2
• Molecular Mass: 232.5896696
• Monoisotopic Mass: 232.00151048
• SMILES: FC(c1ccc2nc(Cl)cnc2c1)(F)F
• Canonical SMILES: Clc1cnc2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H4ClF3N2/c10-8-4-14-7-3-5(9(11,12)13)1-2-6(7)15-8/h1-4H
• InChIKey: PKOWPBJJCLWQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)quinoxaline
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)quinoxaline
• Synonyms: 2-Chloro-6-(trifluoromethyl)quinoxaline

Database IDs

• CAS Number: 41213-32-5
• MDL Number: MFCD05669533
• PubChem SID: 180678572
• PubChem CID: 3547342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0011473
• LogD (pH = 7.4): 3.0011487
• Log P: 3.0011487
• Molar Refractivity: 49.2902 cm^3
• Polarizability: 19.146805 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%