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

C15H22BF2N3O2 — CID 171109824

IUPAC1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3(F)CCC3)nn2)OC1(C)C
InChIInChI=1S/C15H22BF2N3O2/c1-13(2)14(3,4)23-16(22-13)12(17)8-11-9-21(20-19-11)10-15(18)6-5-7-15/h8-9H,5-7,10H2,1-4H3
InChIKeyXWQAVDQIFZEVEI-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.11
Rot. Bonds4

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

1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171109824) has the molecular formula C15H22BF2N3O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171109824
Molecular FormulaC15H22BF2N3O2
Molecular Weight325.17 g/mol
Exact Mass325.18
IUPAC Name1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3(F)CCC3)nn2)OC1(C)C
InChIInChI=1S/C15H22BF2N3O2/c1-13(2)14(3,4)23-16(22-13)12(17)8-11-9-21(20-19-11)10-15(18)6-5-7-15/h8-9H,5-7,10H2,1-4H3
InChIKeyXWQAVDQIFZEVEI-UHFFFAOYSA-N
XLogP3.11
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.11
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-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171109824) is 1-[(1-fluorocyclobutyl)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-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CC1(C)OB(C(F)=Cc2cn(CC3(F)CCC3)nn2)OC1(C)C.
What is the InChIKey of 1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is XWQAVDQIFZEVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BF2N3O2/c1-13(2)14(3,4)23-16(22-13)12(17)8-11-9-21(20-19-11)10-15(18)6-5-7-15/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 325.17 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-fluorocyclobutyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171109824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).