N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide

C14H17BClF3N2O3 — CID 165126298

IUPACN-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1c(C(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)nc1Cl
InChIInChI=1S/C14H17BClF3N2O3/c1-7(22)20-10-8(14(17,18)19)6-9(21-11(10)16)15-23-12(2,3)13(4,5)24-15/h6H,1-5H3,(H,20,22)
InChIKeyGBNCZEXHHOELLD-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.01
Rot. Bonds2

About N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide

N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 165126298) has the molecular formula C14H17BClF3N2O3 and a molecular weight of 364.56 g/mol. Its IUPAC name is N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID165126298
Molecular FormulaC14H17BClF3N2O3
Molecular Weight364.56 g/mol
Exact Mass364.10
IUPAC NameN-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1c(C(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)nc1Cl
InChIInChI=1S/C14H17BClF3N2O3/c1-7(22)20-10-8(14(17,18)19)6-9(21-11(10)16)15-23-12(2,3)13(4,5)24-15/h6H,1-5H3,(H,20,22)
InChIKeyGBNCZEXHHOELLD-UHFFFAOYSA-N
XLogP3.01
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
N-[2,4-dichloro-6-(trifluoromethyl)phenyl]acetamide
CID 166487924
N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 75486283
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
N-[2,6-dimethyl-3,5-bis(trifluoromethyl)phenyl]acetamide
CID 4737648
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
2-chloro-6-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 74789447
N-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 76850024
N-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]acetamide
CID 19810893
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 138805676
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide
CID 176508254
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 172643950

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide (CID 165126298) is N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide is CC(=O)Nc1c(C(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)nc1Cl.
What is the InChIKey of N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is GBNCZEXHHOELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClF3N2O3/c1-7(22)20-10-8(14(17,18)19)6-9(21-11(10)16)15-23-12(2,3)13(4,5)24-15/h6H,1-5H3,(H,20,22).
What are the key properties of N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide?
N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 364.56 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 165126298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).