5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C21H25BBrF3N6O2 — CID 159758452

About 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 159758452) has the molecular formula C21H25BBrF3N6O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 159758452
• Molecular Formula: C21H25BBrF3N6O2
• Molecular Weight: 541.18 g/mol
• Exact Mass: 540.13
• IUPAC Name: 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC1(C)OB(c2cnc(N)c(F)c2)OC1(C)C.Nc1ncc(Br)cc1F.Nc1ncccc1F
• InChI: InChI=1S/C11H16BFN2O2.C5H4BrFN2.C5H5FN2/c1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7;6-3-1-4(7)5(8)9-2-3;6-4-2-1-3-8-5(4)7/h5-6H,1-4H3,(H2,14,15);1-2H,(H2,8,9);1-3H,(H2,7,8)
• InChIKey: NEOKGYWQONKVSG-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 135.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.18
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 159758452) is 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

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

The canonical SMILES for 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2cnc(N)c(F)c2)OC1(C)C.Nc1ncc(Br)cc1F.Nc1ncccc1F.

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

The InChIKey is NEOKGYWQONKVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BFN2O2.C5H4BrFN2.C5H5FN2/c1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7;6-3-1-4(7)5(8)9-2-3;6-4-2-1-3-8-5(4)7/h5-6H,1-4H3,(H2,14,15);1-2H,(H2,8,9);1-3H,(H2,7,8).

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

5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 541.18 g/mol, XLogP of 3.47, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-fluoropyridin-2-amine;3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 159758452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).