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

C17H23BF3NO4 — CID 162516561

IUPACN-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
SMILESCON(C)C(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F
InChIInChI=1S/C17H23BF3NO4/c1-15(2)16(3,4)26-18(25-15)12-8-7-11(9-14(23)22(5)24-6)13(10-12)17(19,20)21/h7-8,10H,9H2,1-6H3
InChIKeyQWIBUBBZSLQXHV-UHFFFAOYSA-N
MW373.18 g/mol
LogP2.57
Rot. Bonds4

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

N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 162516561) has the molecular formula C17H23BF3NO4 and a molecular weight of 373.18 g/mol. Its IUPAC name is N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
PubChem CID162516561
Molecular FormulaC17H23BF3NO4
Molecular Weight373.18 g/mol
Exact Mass373.17
IUPAC NameN-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
SMILESCON(C)C(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F
InChIInChI=1S/C17H23BF3NO4/c1-15(2)16(3,4)26-18(25-15)12-8-7-11(9-14(23)22(5)24-6)13(10-12)17(19,20)21/h7-8,10H,9H2,1-6H3
InChIKeyQWIBUBBZSLQXHV-UHFFFAOYSA-N
XLogP2.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide (CID 162516561) is N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide is CON(C)C(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.
What is the InChIKey of N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QWIBUBBZSLQXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BF3NO4/c1-15(2)16(3,4)26-18(25-15)12-8-7-11(9-14(23)22(5)24-6)13(10-12)17(19,20)21/h7-8,10H,9H2,1-6H3.
What are the key properties of N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide?
N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 373.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 162516561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).