4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole

C21H21BClF3N2O2 — CID 58829105

IUPAC4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H21BClF3N2O2/c1-11-6-7-12(8-14(11)22-29-19(2,3)20(4,5)30-22)18-27-16-10-13(21(24,25)26)9-15(23)17(16)28-18/h6-10H,1-5H3,(H,27,28)
InChIKeyLGCUAKWXMODLMJ-UHFFFAOYSA-N
MW436.67 g/mol
LogP5.51
Rot. Bonds2

About 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole

4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 58829105) has the molecular formula C21H21BClF3N2O2 and a molecular weight of 436.67 g/mol. Its IUPAC name is 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID58829105
Molecular FormulaC21H21BClF3N2O2
Molecular Weight436.67 g/mol
Exact Mass436.13
IUPAC Name4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H21BClF3N2O2/c1-11-6-7-12(8-14(11)22-29-19(2,3)20(4,5)30-22)18-27-16-10-13(21(24,25)26)9-15(23)17(16)28-18/h6-10H,1-5H3,(H,27,28)
InChIKeyLGCUAKWXMODLMJ-UHFFFAOYSA-N
XLogP5.51
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 58829105) is 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole is Cc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is LGCUAKWXMODLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BClF3N2O2/c1-11-6-7-12(8-14(11)22-29-19(2,3)20(4,5)30-22)18-27-16-10-13(21(24,25)26)9-15(23)17(16)28-18/h6-10H,1-5H3,(H,27,28).
What are the key properties of 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 436.67 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 58829105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).