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

C18H16BBrF8N2O2 — CID 158119871

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

5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (PubChem CID 158119871) has the molecular formula C18H16BBrF8N2O2 and a molecular weight of 535.04 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
• PubChem CID: 158119871
• Molecular Formula: C18H16BBrF8N2O2
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.04
• IUPAC Name: 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
• SMILES: CC1(C)OB(c2cnc(C(F)(F)F)c(F)c2)OC1(C)C.Fc1cc(Br)cnc1C(F)(F)F
• InChI: InChI=1S/C12H14BF4NO2.C6H2BrF4N/c1-10(2)11(3,4)20-13(19-10)7-5-8(14)9(18-6-7)12(15,16)17;7-3-1-4(8)5(12-2-3)6(9,10)11/h5-6H,1-4H3;1-2H
• InChIKey: FRLZRGPWOWAGOX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	5.54
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 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?

The IUPAC name of 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (CID 158119871) is 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

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

The canonical SMILES for 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is CC1(C)OB(c2cnc(C(F)(F)F)c(F)c2)OC1(C)C.Fc1cc(Br)cnc1C(F)(F)F.

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

The InChIKey is FRLZRGPWOWAGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BF4NO2.C6H2BrF4N/c1-10(2)11(3,4)20-13(19-10)7-5-8(14)9(18-6-7)12(15,16)17;7-3-1-4(8)5(12-2-3)6(9,10)11/h5-6H,1-4H3;1-2H.

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

5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 535.04 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 158119871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).