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

C16H26BFN4O2 — CID 171110573

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylazetidin-3-yl)triazole
SMILESCCCN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C16H26BFN4O2/c1-6-7-21-10-13(11-21)22-9-12(19-20-22)8-14(18)17-23-15(2,3)16(4,5)24-17/h8-9,13H,6-7,10-11H2,1-5H3
InChIKeyQPGNMWQNUMXILV-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.49
Rot. Bonds5

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylazetidin-3-yl)triazole (PubChem CID 171110573) has the molecular formula C16H26BFN4O2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylazetidin-3-yl)triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylazetidin-3-yl)triazole
PubChem CID171110573
Molecular FormulaC16H26BFN4O2
Molecular Weight336.22 g/mol
Exact Mass336.21
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylazetidin-3-yl)triazole
SMILESCCCN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C16H26BFN4O2/c1-6-7-21-10-13(11-21)22-9-12(19-20-22)8-14(18)17-23-15(2,3)16(4,5)24-17/h8-9,13H,6-7,10-11H2,1-5H3
InChIKeyQPGNMWQNUMXILV-UHFFFAOYSA-N
XLogP2.49
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.49
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-propylazetidin-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-propylazetidin-3-yl)triazole (CID 171110573) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylazetidin-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-propylazetidin-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-propylazetidin-3-yl)triazole is CCCN1CC(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-propylazetidin-3-yl)triazole?
The InChIKey is QPGNMWQNUMXILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFN4O2/c1-6-7-21-10-13(11-21)22-9-12(19-20-22)8-14(18)17-23-15(2,3)16(4,5)24-17/h8-9,13H,6-7,10-11H2,1-5H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylazetidin-3-yl)triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-propylazetidin-3-yl)triazole has a molecular weight of 336.22 g/mol, XLogP of 2.49, 5 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-propylazetidin-3-yl)triazole is sourced from PubChem (CID 171110573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).