3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene

C25H25BBrFO4 — CID 175425236

About 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene

3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene (PubChem CID 175425236) has the molecular formula C25H25BBrFO4 and a molecular weight of 499.19 g/mol. Its IUPAC name is 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene.

Molecular Properties

• Compound Name: 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene
• PubChem CID: 175425236
• Molecular Formula: C25H25BBrFO4
• Molecular Weight: 499.19 g/mol
• Exact Mass: 498.10
• IUPAC Name: 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene
• SMILES: CC1(C)OB(c2cc(Br)cc(C(=O)O)c2)OC1(C)C.Fc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C13H16BBrO4.C12H9F/c1-12(2)13(3,4)19-14(18-12)9-5-8(11(16)17)6-10(15)7-9;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h5-7H,1-4H3,(H,16,17);1-9H
• InChIKey: ZWEAERINBZNWJH-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.19
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene?

The IUPAC name of 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene (CID 175425236) is 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene.

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

The canonical SMILES for 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene is CC1(C)OB(c2cc(Br)cc(C(=O)O)c2)OC1(C)C.Fc1ccc(-c2ccccc2)cc1.

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

The InChIKey is ZWEAERINBZNWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BBrO4.C12H9F/c1-12(2)13(3,4)19-14(18-12)9-5-8(11(16)17)6-10(15)7-9;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h5-7H,1-4H3,(H,16,17);1-9H.

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

3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene has a molecular weight of 499.19 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;1-fluoro-4-phenylbenzene is sourced from PubChem (CID 175425236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).