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

C19H32BFN4O2 — CID 171110575

IUPAC3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine
SMILESCCCN1CCCC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C19H32BFN4O2/c1-6-9-24-10-7-8-15(12-24)13-25-14-16(22-23-25)11-17(21)20-26-18(2,3)19(4,5)27-20/h11,14-15H,6-10,12-13H2,1-5H3
InChIKeyFEMQVZRKOGKSFC-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.34
Rot. Bonds6

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

3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine (PubChem CID 171110575) has the molecular formula C19H32BFN4O2 and a molecular weight of 378.30 g/mol. Its IUPAC name is 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine.

Molecular Properties

Compound Name3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine
PubChem CID171110575
Molecular FormulaC19H32BFN4O2
Molecular Weight378.30 g/mol
Exact Mass378.26
IUPAC Name3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine
SMILESCCCN1CCCC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C19H32BFN4O2/c1-6-9-24-10-7-8-15(12-24)13-25-14-16(22-23-25)11-17(21)20-26-18(2,3)19(4,5)27-20/h11,14-15H,6-10,12-13H2,1-5H3
InChIKeyFEMQVZRKOGKSFC-UHFFFAOYSA-N
XLogP3.34
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.34
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 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine?
The IUPAC name of 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine (CID 171110575) is 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine.
What is the SMILES notation for 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine?
The canonical SMILES for 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine is CCCN1CCCC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1.
What is the InChIKey of 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine?
The InChIKey is FEMQVZRKOGKSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BFN4O2/c1-6-9-24-10-7-8-15(12-24)13-25-14-16(22-23-25)11-17(21)20-26-18(2,3)19(4,5)27-20/h11,14-15H,6-10,12-13H2,1-5H3.
What are the key properties of 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine?
3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine has a molecular weight of 378.30 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-1-propylpiperidine is sourced from PubChem (CID 171110575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).