3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

C18H18BBrF6N2O2 — CID 159642554

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

3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine (PubChem CID 159642554) has the molecular formula C18H18BBrF6N2O2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
• PubChem CID: 159642554
• Molecular Formula: C18H18BBrF6N2O2
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.05
• IUPAC Name: 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
• SMILES: CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cncc(Br)c1
• InChI: InChI=1S/C12H15BF3NO2.C6H3BrF3N/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;7-5-1-4(2-11-3-5)6(8,9)10/h5-7H,1-4H3;1-3H
• InChIKey: MQNRMLVELLKRTO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	5.26
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 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine?

The IUPAC name of 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine (CID 159642554) is 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine.

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

The canonical SMILES for 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine is CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cncc(Br)c1.

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

The InChIKey is MQNRMLVELLKRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3NO2.C6H3BrF3N/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;7-5-1-4(2-11-3-5)6(8,9)10/h5-7H,1-4H3;1-3H.

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

3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine has a molecular weight of 499.06 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(trifluoromethyl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 159642554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).