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

C15H19BF3NO3 — CID 11163291

IUPAC2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C15H19BF3NO3/c1-9-8-10(16-22-13(2,3)14(4,5)23-16)6-7-11(9)20-12(21)15(17,18)19/h6-8H,1-5H3,(H,20,21)
InChIKeySJZSPGYXKSOHBO-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.80
Rot. Bonds2

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

2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 11163291) has the molecular formula C15H19BF3NO3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID11163291
Molecular FormulaC15H19BF3NO3
Molecular Weight329.13 g/mol
Exact Mass329.14
IUPAC Name2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C15H19BF3NO3/c1-9-8-10(16-22-13(2,3)14(4,5)23-16)6-7-11(9)20-12(21)15(17,18)19/h6-8H,1-5H3,(H,20,21)
InChIKeySJZSPGYXKSOHBO-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea
CID 138991696
1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 156594435
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate
CID 140760038
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 123465393
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide
CID 164655579
N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 91679525
N-(4,5-dichloro-2-methylphenyl)-2,2,2-trifluoroacetamide
CID 145284883
phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 100913429
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 59321175

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 11163291) is 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is SJZSPGYXKSOHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF3NO3/c1-9-8-10(16-22-13(2,3)14(4,5)23-16)6-7-11(9)20-12(21)15(17,18)19/h6-8H,1-5H3,(H,20,21).
What are the key properties of 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 329.13 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 11163291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).