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

C19H32BFN4O2 — CID 171110582

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[[1-(3-methylbutyl)azetidin-3-yl]methyl]triazole
SMILESCC(C)CCN1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C19H32BFN4O2/c1-14(2)7-8-24-10-15(11-24)12-25-13-16(22-23-25)9-17(21)20-26-18(3,4)19(5,6)27-20/h9,13-15H,7-8,10-12H2,1-6H3
InChIKeyJOYBZDJQRQECGZ-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.20
Rot. Bonds7

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[[1-(3-methylbutyl)azetidin-3-yl]methyl]triazole (PubChem CID 171110582) has the molecular formula C19H32BFN4O2 and a molecular weight of 378.30 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]methyl]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]methyl]triazole
PubChem CID171110582
Molecular FormulaC19H32BFN4O2
Molecular Weight378.30 g/mol
Exact Mass378.26
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[[1-(3-methylbutyl)azetidin-3-yl]methyl]triazole
SMILESCC(C)CCN1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C19H32BFN4O2/c1-14(2)7-8-24-10-15(11-24)12-25-13-16(22-23-25)9-17(21)20-26-18(3,4)19(5,6)27-20/h9,13-15H,7-8,10-12H2,1-6H3
InChIKeyJOYBZDJQRQECGZ-UHFFFAOYSA-N
XLogP3.20
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.20
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 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[[1-(3-methylbutyl)azetidin-3-yl]methyl]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]methyl]triazole (CID 171110582) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[[1-(3-methylbutyl)azetidin-3-yl]methyl]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]methyl]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]methyl]triazole is CC(C)CCN1CC(Cn2cc(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]methyl]triazole?
The InChIKey is JOYBZDJQRQECGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BFN4O2/c1-14(2)7-8-24-10-15(11-24)12-25-13-16(22-23-25)9-17(21)20-26-18(3,4)19(5,6)27-20/h9,13-15H,7-8,10-12H2,1-6H3.
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]methyl]triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[[1-(3-methylbutyl)azetidin-3-yl]methyl]triazole has a molecular weight of 378.30 g/mol, XLogP of 3.20, 7 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]methyl]triazole is sourced from PubChem (CID 171110582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).