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

C16H18BBrFN3O2 — CID 171110820

IUPAC1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(-c3ccccc3Br)nn2)OC1(C)C
InChIInChI=1S/C16H18BBrFN3O2/c1-15(2)16(3,4)24-17(23-15)14(19)9-11-10-22(21-20-11)13-8-6-5-7-12(13)18/h5-10H,1-4H3
InChIKeyFSDRRCGWVWNXEF-UHFFFAOYSA-N
MW394.05 g/mol
LogP3.97
Rot. Bonds3

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

1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110820) has the molecular formula C16H18BBrFN3O2 and a molecular weight of 394.05 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110820
Molecular FormulaC16H18BBrFN3O2
Molecular Weight394.05 g/mol
Exact Mass393.07
IUPAC Name1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(-c3ccccc3Br)nn2)OC1(C)C
InChIInChI=1S/C16H18BBrFN3O2/c1-15(2)16(3,4)24-17(23-15)14(19)9-11-10-22(21-20-11)13-8-6-5-7-12(13)18/h5-10H,1-4H3
InChIKeyFSDRRCGWVWNXEF-UHFFFAOYSA-N
XLogP3.97
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.05
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110789
1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110803
1-(3,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110800
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109825
1-[(1-fluorocyclohexyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109826
4-(1-bromoethyl)-1-(2-bromophenyl)triazole
CID 81445151
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole
CID 171110664
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
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
CID 171110711
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-methylpiperidine
CID 171110617
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110820) is 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.
What is the SMILES notation for 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CC1(C)OB(C(F)=Cc2cn(-c3ccccc3Br)nn2)OC1(C)C.
What is the InChIKey of 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is FSDRRCGWVWNXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BBrFN3O2/c1-15(2)16(3,4)24-17(23-15)14(19)9-11-10-22(21-20-11)13-8-6-5-7-12(13)18/h5-10H,1-4H3.
What are the key properties of 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 394.05 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).