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

C18H30BFN4O2 — CID 171110570

IUPAC4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine
SMILESCCCN1CCC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)CC1
InChIInChI=1S/C18H30BFN4O2/c1-6-9-23-10-7-15(8-11-23)24-13-14(21-22-24)12-16(20)19-25-17(2,3)18(4,5)26-19/h12-13,15H,6-11H2,1-5H3
InChIKeyPLLHFHQHLLNZRI-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.27
Rot. Bonds5

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

4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine (PubChem CID 171110570) has the molecular formula C18H30BFN4O2 and a molecular weight of 364.27 g/mol. Its IUPAC name is 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine.

Molecular Properties

Compound Name4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine
PubChem CID171110570
Molecular FormulaC18H30BFN4O2
Molecular Weight364.27 g/mol
Exact Mass364.24
IUPAC Name4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine
SMILESCCCN1CCC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)CC1
InChIInChI=1S/C18H30BFN4O2/c1-6-9-23-10-7-15(8-11-23)24-13-14(21-22-24)12-16(20)19-25-17(2,3)18(4,5)26-19/h12-13,15H,6-11H2,1-5H3
InChIKeyPLLHFHQHLLNZRI-UHFFFAOYSA-N
XLogP3.27
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine 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-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine?
The IUPAC name of 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine (CID 171110570) is 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine.
What is the SMILES notation for 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine?
The canonical SMILES for 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine is CCCN1CCC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)CC1.
What is the InChIKey of 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine?
The InChIKey is PLLHFHQHLLNZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BFN4O2/c1-6-9-23-10-7-15(8-11-23)24-13-14(21-22-24)12-16(20)19-25-17(2,3)18(4,5)26-19/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine?
4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine has a molecular weight of 364.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-propylpiperidine is sourced from PubChem (CID 171110570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).