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

C17H28BFN4O2 — CID 171110572

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylpyrrolidin-3-yl)triazole
SMILESCCCN1CCC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C17H28BFN4O2/c1-6-8-22-9-7-14(12-22)23-11-13(20-21-23)10-15(19)18-24-16(2,3)17(4,5)25-18/h10-11,14H,6-9,12H2,1-5H3
InChIKeyOTMSPPKYGFZZEN-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.88
Rot. Bonds5

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylpyrrolidin-3-yl)triazole (PubChem CID 171110572) 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-propylpyrrolidin-3-yl)triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylpyrrolidin-3-yl)triazole
PubChem CID171110572
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-propylpyrrolidin-3-yl)triazole
SMILESCCCN1CCC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C17H28BFN4O2/c1-6-8-22-9-7-14(12-22)23-11-13(20-21-23)10-15(19)18-24-16(2,3)17(4,5)25-18/h10-11,14H,6-9,12H2,1-5H3
InChIKeyOTMSPPKYGFZZEN-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-propylpyrrolidin-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-propylpyrrolidin-3-yl)triazole (CID 171110572) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylpyrrolidin-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-propylpyrrolidin-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-propylpyrrolidin-3-yl)triazole is CCCN1CCC(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-propylpyrrolidin-3-yl)triazole?
The InChIKey is OTMSPPKYGFZZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BFN4O2/c1-6-8-22-9-7-14(12-22)23-11-13(20-21-23)10-15(19)18-24-16(2,3)17(4,5)25-18/h10-11,14H,6-9,12H2,1-5H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylpyrrolidin-3-yl)triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylpyrrolidin-3-yl)triazole has a molecular weight of 350.25 g/mol, XLogP of 2.88, 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-propylpyrrolidin-3-yl)triazole is sourced from PubChem (CID 171110572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).