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

C32H24BBrCl2F6N2O2 — CID 158620834

IUPAC5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid
SMILESCc1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)cc1.Cc1ccc(B(O)O)cc1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1
InChIInChI=1S/C16H11ClF3N.C9H4BrClF3N.C7H9BO2/c1-9-2-4-10(5-3-9)12-6-11-7-15(16(18,19)20)21-14(11)8-13(12)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;1-6-2-4-7(5-3-6)8(9)10/h2-8,21H,1H3;1-3,15H;2-5,9-10H,1H3
InChIKeyHXYVKODATSEGSA-UHFFFAOYSA-N
MW744.17 g/mol
LogP10.09
Rot. Bonds2

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

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid (PubChem CID 158620834) has the molecular formula C32H24BBrCl2F6N2O2 and a molecular weight of 744.17 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid
PubChem CID158620834
Molecular FormulaC32H24BBrCl2F6N2O2
Molecular Weight744.17 g/mol
Exact Mass742.04
IUPAC Name5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid
SMILESCc1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)cc1.Cc1ccc(B(O)O)cc1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1
InChIInChI=1S/C16H11ClF3N.C9H4BrClF3N.C7H9BO2/c1-9-2-4-10(5-3-9)12-6-11-7-15(16(18,19)20)21-14(11)8-13(12)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;1-6-2-4-7(5-3-6)8(9)10/h2-8,21H,1H3;1-3,15H;2-5,9-10H,1H3
InChIKeyHXYVKODATSEGSA-UHFFFAOYSA-N
XLogP10.09
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.17
LogP ≤ 510.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid
CID 158947208
potassium;5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;2-[6-chloro-2-(trifluoromethyl)-1H-indol-5-yl]benzonitrile;(2-cyanophenyl)boronic acid;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 160987080
6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-indole
CID 118593011
5-methyl-2-(trifluoromethyl)-1H-indole
CID 83485208
(4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene
CID 159460743
1-[2-[6-chloro-2-(trifluoromethyl)-1H-indol-5-yl]phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 118588958
1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid
CID 158474582
6-chloro-5-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
CID 123142379
[4-(3,6-dimethyl-9H-carbazol-1-yl)phenyl]boronic acid
CID 153327063
5-chloro-2-(trifluoromethyl)-1H-indole-6-carbaldehyde
CID 82383639
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid?
The IUPAC name of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid (CID 158620834) is 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid.
What is the SMILES notation for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid?
The canonical SMILES for 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid is Cc1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)cc1.Cc1ccc(B(O)O)cc1.FC(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.
What is the InChIKey of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid?
The InChIKey is HXYVKODATSEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N.C9H4BrClF3N.C7H9BO2/c1-9-2-4-10(5-3-9)12-6-11-7-15(16(18,19)20)21-14(11)8-13(12)17;10-5-1-4-2-8(9(12,13)14)15-7(4)3-6(5)11;1-6-2-4-7(5-3-6)8(9)10/h2-8,21H,1H3;1-3,15H;2-5,9-10H,1H3.
What are the key properties of 5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid?
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid has a molecular weight of 744.17 g/mol, XLogP of 10.09, 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-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158620834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).