3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide

C26H45BFNO4Si — CID 155630738

IUPAC3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1OCC[Si](C)(C)C
InChIInChI=1S/C26H45BFNO4Si/c1-23(2,3)17-24(4,5)29-22(30)19-15-18(27-32-25(6,7)26(8,9)33-27)16-20(28)21(19)31-13-14-34(10,11)12/h15-16H,13-14,17H2,1-12H3,(H,29,30)
InChIKeyNBMIJPNXRPWTPT-UHFFFAOYSA-N
MW493.55 g/mol
LogP5.79
Rot. Bonds8

About 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide

3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide (PubChem CID 155630738) has the molecular formula C26H45BFNO4Si and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide.

Molecular Properties

Compound Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
PubChem CID155630738
Molecular FormulaC26H45BFNO4Si
Molecular Weight493.55 g/mol
Exact Mass493.32
IUPAC Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1OCC[Si](C)(C)C
InChIInChI=1S/C26H45BFNO4Si/c1-23(2,3)17-24(4,5)29-22(30)19-15-18(27-32-25(6,7)26(8,9)33-27)16-20(28)21(19)31-13-14-34(10,11)12/h15-16H,13-14,17H2,1-12H3,(H,29,30)
InChIKeyNBMIJPNXRPWTPT-UHFFFAOYSA-N
XLogP5.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide?
The IUPAC name of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide (CID 155630738) is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide.
What is the SMILES notation for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide?
The canonical SMILES for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide is CC(C)(C)CC(C)(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1OCC[Si](C)(C)C.
What is the InChIKey of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide?
The InChIKey is NBMIJPNXRPWTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45BFNO4Si/c1-23(2,3)17-24(4,5)29-22(30)19-15-18(27-32-25(6,7)26(8,9)33-27)16-20(28)21(19)31-13-14-34(10,11)12/h15-16H,13-14,17H2,1-12H3,(H,29,30).
What are the key properties of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide?
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide has a molecular weight of 493.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide is sourced from PubChem (CID 155630738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).