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

C18H18BBrF6N2O2 — CID 160537372

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

4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (PubChem CID 160537372) has the molecular formula C18H18BBrF6N2O2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
• PubChem CID: 160537372
• Molecular Formula: C18H18BBrF6N2O2
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.05
• IUPAC Name: 4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
• SMILES: CC1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cc(Br)ccn1
• InChI: InChI=1S/C12H15BF3NO2.C6H3BrF3N/c1-10(2)11(3,4)19-13(18-10)8-5-6-17-9(7-8)12(14,15)16;7-4-1-2-11-5(3-4)6(8,9)10/h5-7H,1-4H3;1-3H
• InChIKey: QWIGZMPEWCCXDX-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 4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?

The IUPAC name of 4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (CID 160537372) is 4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

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

The canonical SMILES for 4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is CC1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cc(Br)ccn1.

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

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

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

4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(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 4-bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 160537372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).