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

C15H20BFN2O2 — CID 131520524

IUPAC1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCCn1cnc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc21
InChIInChI=1S/C15H20BFN2O2/c1-6-19-9-18-12-7-10(11(17)8-13(12)19)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3
InChIKeyOMPZDMMKFGIKCK-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.49
Rot. Bonds2

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

1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 131520524) has the molecular formula C15H20BFN2O2 and a molecular weight of 290.15 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID131520524
Molecular FormulaC15H20BFN2O2
Molecular Weight290.15 g/mol
Exact Mass290.16
IUPAC Name1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCCn1cnc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc21
InChIInChI=1S/C15H20BFN2O2/c1-6-19-9-18-12-7-10(11(17)8-13(12)19)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3
InChIKeyOMPZDMMKFGIKCK-UHFFFAOYSA-N
XLogP2.49
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.49
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-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 131520524) is 1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CCn1cnc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is OMPZDMMKFGIKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFN2O2/c1-6-19-9-18-12-7-10(11(17)8-13(12)19)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3.
What are the key properties of 1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 290.15 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 131520524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).