5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid

C30H18BBrCl2F8N2O2 — CID 158806937

About 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid (PubChem CID 158806937) has the molecular formula C30H18BBrCl2F8N2O2 and a molecular weight of 752.09 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid
• PubChem CID: 158806937
• Molecular Formula: C30H18BBrCl2F8N2O2
• Molecular Weight: 752.09 g/mol
• Exact Mass: 749.99
• IUPAC Name: 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid
• SMILES: FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.Fc1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)cc1.OB(O)c1ccc(F)cc1
• InChI: InChI=1S/C15H8ClF4N.C9H4BrClF3N.C6H6BFO2/c16-12-7-13-9(6-14(21-13)15(18,19)20)5-11(12)8-1-3-10(17)4-2-8;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-3-1-5(2-4-6)7(9)10/h1-7,21H;1-3,15H;1-4,9-10H
• InChIKey: IUEPMKYJHIYVTF-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 72.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.09
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid?

The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid (CID 158806937) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid.

What is the SMILES notation for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid?

The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid is FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.Fc1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)cc1.OB(O)c1ccc(F)cc1.

What is the InChIKey of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid?

The InChIKey is IUEPMKYJHIYVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N.C9H4BrClF3N.C6H6BFO2/c16-12-7-13-9(6-14(21-13)15(18,19)20)5-11(12)8-1-3-10(17)4-2-8;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-3-1-5(2-4-6)7(9)10/h1-7,21H;1-3,15H;1-4,9-10H.

What are the key properties of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid?

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid has a molecular weight of 752.09 g/mol, XLogP of 9.75, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid is sourced from PubChem (CID 158806937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).