N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C23H26BBrFN5O5 — CID 142330591

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 142330591) has the molecular formula C23H26BBrFN5O5 and a molecular weight of 562.21 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 142330591
• Molecular Formula: C23H26BBrFN5O5
• Molecular Weight: 562.21 g/mol
• Exact Mass: 561.12
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CC1(C)OB(c2ccc(OCCNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)cc2)OC1(C)C
• InChI: InChI=1S/C23H26BBrFN5O5/c1-22(2)23(3,4)35-24(34-22)14-5-8-16(9-6-14)33-12-11-27-20-19(30-36-31-20)21(29-32)28-15-7-10-18(26)17(25)13-15/h5-10,13,32H,11-12H2,1-4H3,(H,27,31)(H,28,29)
• InChIKey: LVQFXGDNCHOVLC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 123.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.21
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 142330591) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is CC1(C)OB(c2ccc(OCCNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)cc2)OC1(C)C.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is LVQFXGDNCHOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BBrFN5O5/c1-22(2)23(3,4)35-24(34-22)14-5-8-16(9-6-14)33-12-11-27-20-19(30-36-31-20)21(29-32)28-15-7-10-18(26)17(25)13-15/h5-10,13,32H,11-12H2,1-4H3,(H,27,31)(H,28,29).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 562.21 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 142330591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).