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

C18H30BFN4O2 — CID 171110578

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylpyrrolidin-2-yl)methyl]triazole
SMILESCCCN1CCCC1Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)nn1
InChIInChI=1S/C18H30BFN4O2/c1-6-9-23-10-7-8-15(23)13-24-12-14(21-22-24)11-16(20)19-25-17(2,3)18(4,5)26-19/h11-12,15H,6-10,13H2,1-5H3
InChIKeyOPOMMBGCAFQPRT-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.09
Rot. Bonds6

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylpyrrolidin-2-yl)methyl]triazole (PubChem CID 171110578) has the molecular formula C18H30BFN4O2 and a molecular weight of 364.27 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-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylpyrrolidin-2-yl)methyl]triazole
PubChem CID171110578
Molecular FormulaC18H30BFN4O2
Molecular Weight364.27 g/mol
Exact Mass364.24
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylpyrrolidin-2-yl)methyl]triazole
SMILESCCCN1CCCC1Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)nn1
InChIInChI=1S/C18H30BFN4O2/c1-6-9-23-10-7-8-15(23)13-24-12-14(21-22-24)11-16(20)19-25-17(2,3)18(4,5)26-19/h11-12,15H,6-10,13H2,1-5H3
InChIKeyOPOMMBGCAFQPRT-UHFFFAOYSA-N
XLogP3.09
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.09
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-2-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-propylpyrrolidin-2-yl)methyl]triazole (CID 171110578) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylpyrrolidin-2-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-propylpyrrolidin-2-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-propylpyrrolidin-2-yl)methyl]triazole is CCCN1CCCC1Cn1cc(C=C(F)B2OC(C)(C)C(C)(C)O2)nn1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylpyrrolidin-2-yl)methyl]triazole?
The InChIKey is OPOMMBGCAFQPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BFN4O2/c1-6-9-23-10-7-8-15(23)13-24-12-14(21-22-24)11-16(20)19-25-17(2,3)18(4,5)26-19/h11-12,15H,6-10,13H2,1-5H3.
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-2-yl)methyl]triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylpyrrolidin-2-yl)methyl]triazole has a molecular weight of 364.27 g/mol, XLogP of 3.09, 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-propylpyrrolidin-2-yl)methyl]triazole is sourced from PubChem (CID 171110578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).