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

C11H14BF3N2O3S — CID 52911236

IUPAC2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide
SMILESCC1(C)OB(c2cnc(NC(=O)C(F)(F)F)s2)OC1(C)C
InChIInChI=1S/C11H14BF3N2O3S/c1-9(2)10(3,4)20-12(19-9)6-5-16-8(21-6)17-7(18)11(13,14)15/h5H,1-4H3,(H,16,17,18)
InChIKeyLJIILPCMWNOQCQ-UHFFFAOYSA-N
MW322.12 g/mol
LogP1.94
Rot. Bonds2

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

2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 52911236) has the molecular formula C11H14BF3N2O3S and a molecular weight of 322.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID52911236
Molecular FormulaC11H14BF3N2O3S
Molecular Weight322.12 g/mol
Exact Mass322.08
IUPAC Name2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide
SMILESCC1(C)OB(c2cnc(NC(=O)C(F)(F)F)s2)OC1(C)C
InChIInChI=1S/C11H14BF3N2O3S/c1-9(2)10(3,4)20-12(19-9)6-5-16-8(21-6)17-7(18)11(13,14)15/h5H,1-4H3,(H,16,17,18)
InChIKeyLJIILPCMWNOQCQ-UHFFFAOYSA-N
XLogP1.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl)carbamate
CID 72210849
ethyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 90671204
N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl)acetamide
CID 66524864
[2-(3,3-Difluorobutanamido)-1,3-thiazol-5-yl]boronic acid
CID 164656531
N-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)thiazol-2-amine
CID 72219185
[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 87560497
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine hydrochloride
CID 121237350
3-Tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea
CID 144794154
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)thiazol-2-amine
CID 45785838
2-(Methylethylamino)thiazole-5-boronic acid pinacol ester
CID 66521390
N-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazol-2-yl)cyclopropanecarboxamide
CID 130053543
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide
CID 130053552

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide (CID 52911236) is 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide is CC1(C)OB(c2cnc(NC(=O)C(F)(F)F)s2)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is LJIILPCMWNOQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3N2O3S/c1-9(2)10(3,4)20-12(19-9)6-5-16-8(21-6)17-7(18)11(13,14)15/h5H,1-4H3,(H,16,17,18).
What are the key properties of 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide?
2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 322.12 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 52911236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).