5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane

C31H22BBrCl4F6N2O2 — CID 161166006

IUPAC5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane
SMILESC.FC(F)(F)c1cc2cc(-c3ccccc3Cl)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccccc1Cl
InChIInChI=1S/C15H8Cl2F3N.C9H4BrClF3N.C6H6BClO2.CH4/c16-11-4-2-1-3-9(11)10-5-8-6-14(15(18,19)20)21-13(8)7-12(10)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-4-2-1-3-5(6)7(9)10;/h1-7,21H;1-3,15H;1-4,9-10H;1H4
InChIKeyUQNVFUKIPDOVHM-UHFFFAOYSA-N
MW801.04 g/mol
LogP11.42
Rot. Bonds2

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

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane (PubChem CID 161166006) has the molecular formula C31H22BBrCl4F6N2O2 and a molecular weight of 801.04 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane
PubChem CID161166006
Molecular FormulaC31H22BBrCl4F6N2O2
Molecular Weight801.04 g/mol
Exact Mass797.96
IUPAC Name5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane
SMILESC.FC(F)(F)c1cc2cc(-c3ccccc3Cl)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccccc1Cl
InChIInChI=1S/C15H8Cl2F3N.C9H4BrClF3N.C6H6BClO2.CH4/c16-11-4-2-1-3-9(11)10-5-8-6-14(15(18,19)20)21-13(8)7-12(10)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-4-2-1-3-5(6)7(9)10;/h1-7,21H;1-3,15H;1-4,9-10H;1H4
InChIKeyUQNVFUKIPDOVHM-UHFFFAOYSA-N
XLogP11.42
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.04
LogP ≤ 511.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane?
The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane (CID 161166006) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane.
What is the SMILES notation for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane?
The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane is C.FC(F)(F)c1cc2cc(-c3ccccc3Cl)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.OB(O)c1ccccc1Cl.
What is the InChIKey of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane?
The InChIKey is UQNVFUKIPDOVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N.C9H4BrClF3N.C6H6BClO2.CH4/c16-11-4-2-1-3-9(11)10-5-8-6-14(15(18,19)20)21-13(8)7-12(10)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;8-6-4-2-1-3-5(6)7(9)10;/h1-7,21H;1-3,15H;1-4,9-10H;1H4.
What are the key properties of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane?
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane has a molecular weight of 801.04 g/mol, XLogP of 11.42, 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-(2-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chlorophenyl)boronic acid;methane is sourced from PubChem (CID 161166006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).