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

C34H22BBrCl4F10N2O2 — CID 158488236

IUPAC5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid
SMILESCc1ccc(-c2cc3cc(C(F)(F)C(F)(F)F)[nH]c3cc2Cl)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)C(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1
InChIInChI=1S/C17H10Cl2F5N.C10H4BrClF5N.C7H8BClO2/c1-8-2-3-10(12(18)4-8)11-5-9-6-15(16(20,21)17(22,23)24)25-14(9)7-13(11)19;11-5-1-4-2-8(9(13,14)10(15,16)17)18-7(4)3-6(5)12;1-5-2-3-6(8(10)11)7(9)4-5/h2-7,25H,1H3;1-3,18H;2-4,10-11H,1H3
InChIKeyHIJGHNGFBJCPIN-UHFFFAOYSA-N
MW913.07 g/mol
LogP12.67
Rot. Bonds4

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

5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid (PubChem CID 158488236) has the molecular formula C34H22BBrCl4F10N2O2 and a molecular weight of 913.07 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid
PubChem CID158488236
Molecular FormulaC34H22BBrCl4F10N2O2
Molecular Weight913.07 g/mol
Exact Mass909.96
IUPAC Name5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid
SMILESCc1ccc(-c2cc3cc(C(F)(F)C(F)(F)F)[nH]c3cc2Cl)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)C(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1
InChIInChI=1S/C17H10Cl2F5N.C10H4BrClF5N.C7H8BClO2/c1-8-2-3-10(12(18)4-8)11-5-9-6-15(16(20,21)17(22,23)24)25-14(9)7-13(11)19;11-5-1-4-2-8(9(13,14)10(15,16)17)18-7(4)3-6(5)12;1-5-2-3-6(8(10)11)7(9)4-5/h2-7,25H,1H3;1-3,18H;2-4,10-11H,1H3
InChIKeyHIJGHNGFBJCPIN-UHFFFAOYSA-N
XLogP12.67
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.07
LogP ≤ 512.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole
CID 157427951
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-fluorophenyl)boronic acid
CID 157863502
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(3,4-dichlorophenyl)boronic acid;methane
CID 157904168
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-1H-indole;(2,4-dichlorophenyl)boronic acid
CID 158194220
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid
CID 158438687
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(3-chlorophenyl)-2-(trifluoromethyl)-1H-indole;(3-chlorophenyl)boronic acid;methane
CID 158485831
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-methylphenyl)-2-(trifluoromethyl)-1H-indole;(4-methylphenyl)boronic acid
CID 158620834
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4-fluorophenyl)-2-(trifluoromethyl)-1H-indole;(4-fluorophenyl)boronic acid
CID 158806937
6-bromo-2-(trifluoromethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid;6-(2-chloro-4-methylphenyl)-2-(trifluoromethyl)-1H-indene
CID 158843815
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
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;methane;pyridin-4-ylboronic acid
CID 159596561
5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;6-chloro-5-pyridin-4-yl-2-(trifluoromethyl)-1H-indole;pyridin-4-ylboronic acid;hydrochloride
CID 160131880

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid?
The IUPAC name of 5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid (CID 158488236) is 5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid.
What is the SMILES notation for 5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid?
The canonical SMILES for 5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid is Cc1ccc(-c2cc3cc(C(F)(F)C(F)(F)F)[nH]c3cc2Cl)c(Cl)c1.Cc1ccc(B(O)O)c(Cl)c1.FC(F)(F)C(F)(F)c1cc2cc(Br)c(Cl)cc2[nH]1.
What is the InChIKey of 5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid?
The InChIKey is HIJGHNGFBJCPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F5N.C10H4BrClF5N.C7H8BClO2/c1-8-2-3-10(12(18)4-8)11-5-9-6-15(16(20,21)17(22,23)24)25-14(9)7-13(11)19;11-5-1-4-2-8(9(13,14)10(15,16)17)18-7(4)3-6(5)12;1-5-2-3-6(8(10)11)7(9)4-5/h2-7,25H,1H3;1-3,18H;2-4,10-11H,1H3.
What are the key properties of 5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid?
5-bromo-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid has a molecular weight of 913.07 g/mol, XLogP of 12.67, 4 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-(1,1,2,2,2-pentafluoroethyl)-1H-indole;6-chloro-5-(2-chloro-4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-1H-indole;(2-chloro-4-methylphenyl)boronic acid is sourced from PubChem (CID 158488236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).