N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide

C15H19BF3NO3 — CID 53217124

IUPACN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19BF3NO3/c1-9(21)20-12-7-10(15(17,18)19)6-11(8-12)16-22-13(2,3)14(4,5)23-16/h6-8H,1-5H3,(H,20,21)
InChIKeyYMUFDFRNXHUJLZ-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.96
Rot. Bonds2

About N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide

N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 53217124) has the molecular formula C15H19BF3NO3 and a molecular weight of 329.13 g/mol. Its IUPAC name is N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID53217124
Molecular FormulaC15H19BF3NO3
Molecular Weight329.13 g/mol
Exact Mass329.14
IUPAC NameN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19BF3NO3/c1-9(21)20-12-7-10(15(17,18)19)6-11(8-12)16-22-13(2,3)14(4,5)23-16/h6-8H,1-5H3,(H,20,21)
InChIKeyYMUFDFRNXHUJLZ-UHFFFAOYSA-N
XLogP2.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.96
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 N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 53217124) is N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YMUFDFRNXHUJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF3NO3/c1-9(21)20-12-7-10(15(17,18)19)6-11(8-12)16-22-13(2,3)14(4,5)23-16/h6-8H,1-5H3,(H,20,21).
What are the key properties of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide?
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 329.13 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53217124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).