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

C15H23BFN3O3 — CID 171110711

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3CCCO3)nn2)OC1(C)C
InChIInChI=1S/C15H23BFN3O3/c1-14(2)15(3,4)23-16(22-14)13(17)8-11-9-20(19-18-11)10-12-6-5-7-21-12/h8-9,12H,5-7,10H2,1-4H3
InChIKeyYKGAKINSSXOGOZ-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.40
Rot. Bonds4

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole (PubChem CID 171110711) has the molecular formula C15H23BFN3O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
PubChem CID171110711
Molecular FormulaC15H23BFN3O3
Molecular Weight323.18 g/mol
Exact Mass323.18
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3CCCO3)nn2)OC1(C)C
InChIInChI=1S/C15H23BFN3O3/c1-14(2)15(3,4)23-16(22-14)13(17)8-11-9-20(19-18-11)10-12-6-5-7-21-12/h8-9,12H,5-7,10H2,1-4H3
InChIKeyYKGAKINSSXOGOZ-UHFFFAOYSA-N
XLogP2.40
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 171110644
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(1-propylazetidin-3-yl)methyl]triazole
CID 171110579
1-[3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 171110645
2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol
CID 171110688
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
1-(3,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110800
1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one
CID 171110653
[1-[[(2S)-oxolan-2-yl]methyl]triazol-4-yl]methanamine
CID 94339475
N-methyl-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]methanamine
CID 66214826
1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110803
N-[[1-(oxan-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66194671
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257

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-(oxolan-2-ylmethyl)triazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole (CID 171110711) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole is CC1(C)OB(C(F)=Cc2cn(CC3CCCO3)nn2)OC1(C)C.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole?
The InChIKey is YKGAKINSSXOGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFN3O3/c1-14(2)15(3,4)23-16(22-14)13(17)8-11-9-20(19-18-11)10-12-6-5-7-21-12/h8-9,12H,5-7,10H2,1-4H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole has a molecular weight of 323.18 g/mol, XLogP of 2.40, 4 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-(oxolan-2-ylmethyl)triazole is sourced from PubChem (CID 171110711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).