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

C15H23BFN3O2 — CID 171110567

IUPAC1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3CCC3)nn2)OC1(C)C
InChIInChI=1S/C15H23BFN3O2/c1-14(2)15(3,4)22-16(21-14)13(17)8-12-10-20(19-18-12)9-11-6-5-7-11/h8,10-11H,5-7,9H2,1-4H3
InChIKeyCPBFWIPGFYWRNP-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.02
Rot. Bonds4

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

1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110567) has the molecular formula C15H23BFN3O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110567
Molecular FormulaC15H23BFN3O2
Molecular Weight307.18 g/mol
Exact Mass307.19
IUPAC Name1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3CCC3)nn2)OC1(C)C
InChIInChI=1S/C15H23BFN3O2/c1-14(2)15(3,4)22-16(21-14)13(17)8-12-10-20(19-18-12)9-11-6-5-7-11/h8,10-11H,5-7,9H2,1-4H3
InChIKeyCPBFWIPGFYWRNP-UHFFFAOYSA-N
XLogP3.02
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110567) is 1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.
What is the SMILES notation for 1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CC1(C)OB(C(F)=Cc2cn(CC3CCC3)nn2)OC1(C)C.
What is the InChIKey of 1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is CPBFWIPGFYWRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFN3O2/c1-14(2)15(3,4)22-16(21-14)13(17)8-12-10-20(19-18-12)9-11-6-5-7-11/h8,10-11H,5-7,9H2,1-4H3.
What are the key properties of 1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 307.18 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).