1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C20H28BFN2O2 — CID 145195941

IUPAC1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C1CCCCC1
InChIInChI=1S/C20H28BFN2O2/c1-13-23-18-16(22)11-14(21-25-19(2,3)20(4,5)26-21)12-17(18)24(13)15-9-7-6-8-10-15/h11-12,15H,6-10H2,1-5H3
InChIKeyWEXZNVGKFKQCQX-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.29
Rot. Bonds2

About 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 145195941) has the molecular formula C20H28BFN2O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID145195941
Molecular FormulaC20H28BFN2O2
Molecular Weight358.27 g/mol
Exact Mass358.22
IUPAC Name1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C1CCCCC1
InChIInChI=1S/C20H28BFN2O2/c1-13-23-18-16(22)11-14(21-25-19(2,3)20(4,5)26-21)12-17(18)24(13)15-9-7-6-8-10-15/h11-12,15H,6-10H2,1-5H3
InChIKeyWEXZNVGKFKQCQX-UHFFFAOYSA-N
XLogP4.29
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 145195941) is 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is WEXZNVGKFKQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BFN2O2/c1-13-23-18-16(22)11-14(21-25-19(2,3)20(4,5)26-21)12-17(18)24(13)15-9-7-6-8-10-15/h11-12,15H,6-10H2,1-5H3.
What are the key properties of 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 358.27 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 145195941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).