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

C17H28BFN4O2 — CID 171110579

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole
SMILESCCCN1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C17H28BFN4O2/c1-6-7-22-9-13(10-22)11-23-12-14(20-21-23)8-15(19)18-24-16(2,3)17(4,5)25-18/h8,12-13H,6-7,9-11H2,1-5H3
InChIKeyYDYMCAAVDWLCJD-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.56
Rot. Bonds6

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole (PubChem CID 171110579) 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-propylazetidin-3-yl)methyl]triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole
PubChem CID171110579
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-propylazetidin-3-yl)methyl]triazole
SMILESCCCN1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C17H28BFN4O2/c1-6-7-22-9-13(10-22)11-23-12-14(20-21-23)8-15(19)18-24-16(2,3)17(4,5)25-18/h8,12-13H,6-7,9-11H2,1-5H3
InChIKeyYDYMCAAVDWLCJD-UHFFFAOYSA-N
XLogP2.56
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate
CID 171110676
1-[4-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 171110644
1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 171110645
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
CID 171110711
1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109825
1-[(1-fluorocyclohexyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109826
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-methylpiperidine
CID 171110617
1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one
CID 171110653
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole
CID 171110664
2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol
CID 171110688
1-(3,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110800
tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane
CID 171110702

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-propylazetidin-3-yl)methyl]triazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole (CID 171110579) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]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-propylazetidin-3-yl)methyl]triazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole is CCCN1CC(Cn2cc(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-propylazetidin-3-yl)methyl]triazole?
The InChIKey is YDYMCAAVDWLCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BFN4O2/c1-6-7-22-9-13(10-22)11-23-12-14(20-21-23)8-15(19)18-24-16(2,3)17(4,5)25-18/h8,12-13H,6-7,9-11H2,1-5H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole has a molecular weight of 350.25 g/mol, XLogP of 2.56, 6 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-propylazetidin-3-yl)methyl]triazole is sourced from PubChem (CID 171110579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).