6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline

C26H22BBrF6N2O2 — CID 158672924

About 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline

6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline (PubChem CID 158672924) has the molecular formula C26H22BBrF6N2O2 and a molecular weight of 599.18 g/mol. Its IUPAC name is 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline.

Molecular Properties

• Compound Name: 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
• PubChem CID: 158672924
• Molecular Formula: C26H22BBrF6N2O2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.09
• IUPAC Name: 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
• SMILES: CC1(C)OB(c2cc(C(F)(F)F)c3ncccc3c2)OC1(C)C.FC(F)(F)c1cc(Br)cc2cccnc12
• InChI: InChI=1S/C16H17BF3NO2.C10H5BrF3N/c1-14(2)15(3,4)23-17(22-14)11-8-10-6-5-7-21-13(10)12(9-11)16(18,19)20;11-7-4-6-2-1-3-15-9(6)8(5-7)10(12,13)14/h5-9H,1-4H3;1-5H
• InChIKey: IEEBOURMOBYKFM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline?

The IUPAC name of 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline (CID 158672924) is 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline.

What is the SMILES notation for 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline?

The canonical SMILES for 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline is CC1(C)OB(c2cc(C(F)(F)F)c3ncccc3c2)OC1(C)C.FC(F)(F)c1cc(Br)cc2cccnc12.

What is the InChIKey of 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline?

The InChIKey is IEEBOURMOBYKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BF3NO2.C10H5BrF3N/c1-14(2)15(3,4)23-17(22-14)11-8-10-6-5-7-21-13(10)12(9-11)16(18,19)20;11-7-4-6-2-1-3-15-9(6)8(5-7)10(12,13)14/h5-9H,1-4H3;1-5H.

What are the key properties of 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline?

6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline has a molecular weight of 599.18 g/mol, XLogP of 7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 158672924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).