5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline

C21H10BrF5N2 — CID 5052639

IUPAC5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline
SMILESFc1ccc(-c2nc3cc(C(F)(F)F)cc(Br)c3nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H10BrF5N2/c22-16-9-13(21(25,26)27)10-17-20(16)29-19(12-3-7-15(24)8-4-12)18(28-17)11-1-5-14(23)6-2-11/h1-10H
InChIKeyYKWVSEHPKRUYQL-UHFFFAOYSA-N
MW465.22 g/mol
LogP7.02
Rot. Bonds2

About 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline

5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline (PubChem CID 5052639) has the molecular formula C21H10BrF5N2 and a molecular weight of 465.22 g/mol. Its IUPAC name is 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline
PubChem CID5052639
Molecular FormulaC21H10BrF5N2
Molecular Weight465.22 g/mol
Exact Mass463.99
IUPAC Name5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline
SMILESFc1ccc(-c2nc3cc(C(F)(F)F)cc(Br)c3nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H10BrF5N2/c22-16-9-13(21(25,26)27)10-17-20(16)29-19(12-3-7-15(24)8-4-12)18(28-17)11-1-5-14(23)6-2-11/h1-10H
InChIKeyYKWVSEHPKRUYQL-UHFFFAOYSA-N
XLogP7.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.22
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline?
The IUPAC name of 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline (CID 5052639) is 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline?
The canonical SMILES for 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline is Fc1ccc(-c2nc3cc(C(F)(F)F)cc(Br)c3nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline?
The InChIKey is YKWVSEHPKRUYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrF5N2/c22-16-9-13(21(25,26)27)10-17-20(16)29-19(12-3-7-15(24)8-4-12)18(28-17)11-1-5-14(23)6-2-11/h1-10H.
What are the key properties of 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline?
5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline has a molecular weight of 465.22 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-bis(4-fluorophenyl)-7-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 5052639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).