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

C16H24BF2N3O2 — CID 171109825

IUPAC1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3(F)CCCC3)nn2)OC1(C)C
InChIInChI=1S/C16H24BF2N3O2/c1-14(2)15(3,4)24-17(23-14)13(18)9-12-10-22(21-20-12)11-16(19)7-5-6-8-16/h9-10H,5-8,11H2,1-4H3
InChIKeyRLLDSAILIRJUMT-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.50
Rot. Bonds4

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

1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171109825) has the molecular formula C16H24BF2N3O2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171109825
Molecular FormulaC16H24BF2N3O2
Molecular Weight339.20 g/mol
Exact Mass339.19
IUPAC Name1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3(F)CCCC3)nn2)OC1(C)C
InChIInChI=1S/C16H24BF2N3O2/c1-14(2)15(3,4)24-17(23-14)13(18)9-12-10-22(21-20-12)11-16(19)7-5-6-8-16/h9-10H,5-8,11H2,1-4H3
InChIKeyRLLDSAILIRJUMT-UHFFFAOYSA-N
XLogP3.50
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.50
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-[(1-fluorocyclohexyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109826
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
CID 171110711
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-[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
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
tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate
CID 171110676
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
1-(3,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110800
1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110820
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]-1-methylpiperidine
CID 171110617
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
tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane
CID 171110702

Frequently Asked Questions

What is the IUPAC name of 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171109825) is 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.
What is the SMILES notation for 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CC1(C)OB(C(F)=Cc2cn(CC3(F)CCCC3)nn2)OC1(C)C.
What is the InChIKey of 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is RLLDSAILIRJUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BF2N3O2/c1-14(2)15(3,4)24-17(23-14)13(18)9-12-10-22(21-20-12)11-16(19)7-5-6-8-16/h9-10H,5-8,11H2,1-4H3.
What are the key properties of 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 339.20 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171109825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).