4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole

C17H28BFN4O2 — CID 171110603

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole
SMILESCC(C)CN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C17H28BFN4O2/c1-12(2)8-22-10-14(11-22)23-9-13(20-21-23)7-15(19)18-24-16(3,4)17(5,6)25-18/h7,9,12,14H,8,10-11H2,1-6H3
InChIKeySBMNASOENQRANF-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.73
Rot. Bonds5

About 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole (PubChem CID 171110603) has the molecular formula C17H28BFN4O2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole
PubChem CID171110603
Molecular FormulaC17H28BFN4O2
Molecular Weight350.25 g/mol
Exact Mass350.23
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole
SMILESCC(C)CN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C17H28BFN4O2/c1-12(2)8-22-10-14(11-22)23-9-13(20-21-23)7-15(19)18-24-16(3,4)17(5,6)25-18/h7,9,12,14H,8,10-11H2,1-6H3
InChIKeySBMNASOENQRANF-UHFFFAOYSA-N
XLogP2.73
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole (CID 171110603) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole is CC(C)CN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole?
The InChIKey is SBMNASOENQRANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BFN4O2/c1-12(2)8-22-10-14(11-22)23-9-13(20-21-23)7-15(19)18-24-16(3,4)17(5,6)25-18/h7,9,12,14H,8,10-11H2,1-6H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole has a molecular weight of 350.25 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(2-methylpropyl)azetidin-3-yl]triazole is sourced from PubChem (CID 171110603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).