4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide

C24H31BFNO3 — CID 90112289

IUPAC4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)cc1
InChIInChI=1S/C24H31BFNO3/c1-22(2,3)18-11-8-16(9-12-18)21(28)27-15-17-10-13-19(14-20(17)26)25-29-23(4,5)24(6,7)30-25/h8-14H,15H2,1-7H3,(H,27,28)
InChIKeyDKOSWVRTGFUOMJ-UHFFFAOYSA-N
MW411.33 g/mol
LogP4.35
Rot. Bonds4

About 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide

4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide (PubChem CID 90112289) has the molecular formula C24H31BFNO3 and a molecular weight of 411.33 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
PubChem CID90112289
Molecular FormulaC24H31BFNO3
Molecular Weight411.33 g/mol
Exact Mass411.24
IUPAC Name4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)cc1
InChIInChI=1S/C24H31BFNO3/c1-22(2,3)18-11-8-16(9-12-18)21(28)27-15-17-10-13-19(14-20(17)26)25-29-23(4,5)24(6,7)30-25/h8-14H,15H2,1-7H3,(H,27,28)
InChIKeyDKOSWVRTGFUOMJ-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.35
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-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide (CID 90112289) is 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)cc1.
What is the InChIKey of 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The InChIKey is DKOSWVRTGFUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BFNO3/c1-22(2,3)18-11-8-16(9-12-18)21(28)27-15-17-10-13-19(14-20(17)26)25-29-23(4,5)24(6,7)30-25/h8-14H,15H2,1-7H3,(H,27,28).
What are the key properties of 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide has a molecular weight of 411.33 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 90112289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).