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

C16H26BFN4O2 — CID 171110598

IUPAC1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCCN1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C16H26BFN4O2/c1-6-21-8-12(9-21)10-22-11-13(19-20-22)7-14(18)17-23-15(2,3)16(4,5)24-17/h7,11-12H,6,8-10H2,1-5H3
InChIKeyRJVKOAYEXFEUBN-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.17
Rot. Bonds5

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

1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110598) has the molecular formula C16H26BFN4O2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110598
Molecular FormulaC16H26BFN4O2
Molecular Weight336.22 g/mol
Exact Mass336.21
IUPAC Name1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCCN1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C16H26BFN4O2/c1-6-21-8-12(9-21)10-22-11-13(19-20-22)7-14(18)17-23-15(2,3)16(4,5)24-17/h7,11-12H,6,8-10H2,1-5H3
InChIKeyRJVKOAYEXFEUBN-UHFFFAOYSA-N
XLogP2.17
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.17
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 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110598) is 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.
What is the SMILES notation for 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CCN1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1.
What is the InChIKey of 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is RJVKOAYEXFEUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFN4O2/c1-6-21-8-12(9-21)10-22-11-13(19-20-22)7-14(18)17-23-15(2,3)16(4,5)24-17/h7,11-12H,6,8-10H2,1-5H3.
What are the key properties of 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 336.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylazetidin-3-yl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).