4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one

C14H18BFN2O3 — CID 118995345

IUPAC4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c21
InChIInChI=1S/C14H18BFN2O3/c1-13(2)14(3,4)21-15(20-13)8-6-9(16)11-10(7-8)17-12(19)18(11)5/h6-7H,1-5H3,(H,17,19)
InChIKeyOPDVDRFLXYIAGX-UHFFFAOYSA-N
MW292.12 g/mol
LogP1.30
Rot. Bonds1

About 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one

4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one (PubChem CID 118995345) has the molecular formula C14H18BFN2O3 and a molecular weight of 292.12 g/mol. Its IUPAC name is 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one
PubChem CID118995345
Molecular FormulaC14H18BFN2O3
Molecular Weight292.12 g/mol
Exact Mass292.14
IUPAC Name4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c21
InChIInChI=1S/C14H18BFN2O3/c1-13(2)14(3,4)21-15(20-13)8-6-9(16)11-10(7-8)17-12(19)18(11)5/h6-7H,1-5H3,(H,17,19)
InChIKeyOPDVDRFLXYIAGX-UHFFFAOYSA-N
XLogP1.30
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-one
CID 167720398
7-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 139022780
4,5-difluoro-3-methyl-1H-benzimidazol-2-one
CID 83415019
1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 75486864
6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 121232307
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
2-chloro-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 131743502
2-(3,5-difluoro-4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169355488
molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 145180808
1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609103
8-fluoro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 171660351

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one?
The IUPAC name of 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one (CID 118995345) is 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c21.
What is the InChIKey of 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one?
The InChIKey is OPDVDRFLXYIAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFN2O3/c1-13(2)14(3,4)21-15(20-13)8-6-9(16)11-10(7-8)17-12(19)18(11)5/h6-7H,1-5H3,(H,17,19).
What are the key properties of 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one?
4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one has a molecular weight of 292.12 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 118995345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).