6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene

C33H25BBrCl2F6NO2 — CID 158843815

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

6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene (PubChem CID 158843815) has the molecular formula C33H25BBrCl2F6NO2 and a molecular weight of 743.18 g/mol. Its IUPAC name is 6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene.

Molecular Properties

• Compound Name: 6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene
• PubChem CID: 158843815
• Molecular Formula: C33H25BBrCl2F6NO2
• Molecular Weight: 743.18 g/mol
• Exact Mass: 741.04
• IUPAC Name: 6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene
• SMILES: Cc1ccc(-c2ccc3c(c2)CC(C(F)(F)F)=C3)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)c1cc2ccc(Br)cc2[nH]1
• InChI: InChI=1S/C17H12ClF3.C9H5BrF3N.C7H8BClO2/c1-10-2-5-15(16(18)6-10)12-4-3-11-8-14(17(19,20)21)9-13(11)7-12;10-6-2-1-5-3-8(9(11,12)13)14-7(5)4-6;1-5-2-3-6(8(10)11)7(9)4-5/h2-8H,9H2,1H3;1-4,14H;2-4,10-11H,1H3
• InChIKey: IYOPUCUHCXTHSI-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 56.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.18
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	3
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 6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene?

The IUPAC name of 6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene (CID 158843815) is 6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene.

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

The canonical SMILES for 6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene is Cc1ccc(-c2ccc3c(c2)CC(C(F)(F)F)=C3)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)c1cc2ccc(Br)cc2[nH]1.

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

The InChIKey is IYOPUCUHCXTHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3.C9H5BrF3N.C7H8BClO2/c1-10-2-5-15(16(18)6-10)12-4-3-11-8-14(17(19,20)21)9-13(11)7-12;10-6-2-1-5-3-8(9(11,12)13)14-7(5)4-6;1-5-2-3-6(8(10)11)7(9)4-5/h2-8H,9H2,1H3;1-4,14H;2-4,10-11H,1H3.

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

6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene has a molecular weight of 743.18 g/mol, XLogP of 10.09, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene is sourced from PubChem (CID 158843815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).