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

C18H30BFN4O2 — CID 171110581

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(3-methylbutyl)azetidin-3-yl]triazole
SMILESCC(C)CCN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C18H30BFN4O2/c1-13(2)7-8-23-11-15(12-23)24-10-14(21-22-24)9-16(20)19-25-17(3,4)18(5,6)26-19/h9-10,13,15H,7-8,11-12H2,1-6H3
InChIKeyMDYZQPNBGOZDKT-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.12
Rot. Bonds6

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(3-methylbutyl)azetidin-3-yl]triazole (PubChem CID 171110581) 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-(3-methylbutyl)azetidin-3-yl]triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(3-methylbutyl)azetidin-3-yl]triazole
PubChem CID171110581
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-(3-methylbutyl)azetidin-3-yl]triazole
SMILESCC(C)CCN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C18H30BFN4O2/c1-13(2)7-8-23-11-15(12-23)24-10-14(21-22-24)9-16(20)19-25-17(3,4)18(5,6)26-19/h9-10,13,15H,7-8,11-12H2,1-6H3
InChIKeyMDYZQPNBGOZDKT-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(3-methylbutyl)azetidin-3-yl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-methylbutyl)azetidin-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-(3-methylbutyl)azetidin-3-yl]triazole (CID 171110581) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(3-methylbutyl)azetidin-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-(3-methylbutyl)azetidin-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-(3-methylbutyl)azetidin-3-yl]triazole is CC(C)CCN1CC(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-(3-methylbutyl)azetidin-3-yl]triazole?
The InChIKey is MDYZQPNBGOZDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BFN4O2/c1-13(2)7-8-23-11-15(12-23)24-10-14(21-22-24)9-16(20)19-25-17(3,4)18(5,6)26-19/h9-10,13,15H,7-8,11-12H2,1-6H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(3-methylbutyl)azetidin-3-yl]triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[1-(3-methylbutyl)azetidin-3-yl]triazole has a molecular weight of 364.27 g/mol, XLogP of 3.12, 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-(3-methylbutyl)azetidin-3-yl]triazole is sourced from PubChem (CID 171110581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).