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

C17H21BFN3O3 — CID 171110734

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole
SMILESCOc1cccc(-n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1
InChIInChI=1S/C17H21BFN3O3/c1-16(2)17(3,4)25-18(24-16)15(19)9-12-11-22(21-20-12)13-7-6-8-14(10-13)23-5/h6-11H,1-5H3
InChIKeyQCQNZVBQJGHXSN-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.22
Rot. Bonds4

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole (PubChem CID 171110734) has the molecular formula C17H21BFN3O3 and a molecular weight of 345.18 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole
PubChem CID171110734
Molecular FormulaC17H21BFN3O3
Molecular Weight345.18 g/mol
Exact Mass345.17
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole
SMILESCOc1cccc(-n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1
InChIInChI=1S/C17H21BFN3O3/c1-16(2)17(3,4)25-18(24-16)15(19)9-12-11-22(21-20-12)13-7-6-8-14(10-13)23-5/h6-11H,1-5H3
InChIKeyQCQNZVBQJGHXSN-UHFFFAOYSA-N
XLogP3.22
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.22
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-(3-methoxyphenyl)triazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole (CID 171110734) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole is COc1cccc(-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-(3-methoxyphenyl)triazole?
The InChIKey is QCQNZVBQJGHXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFN3O3/c1-16(2)17(3,4)25-18(24-16)15(19)9-12-11-22(21-20-12)13-7-6-8-14(10-13)23-5/h6-11H,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-(3-methoxyphenyl)triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(3-methoxyphenyl)triazole has a molecular weight of 345.18 g/mol, XLogP of 3.22, 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-(3-methoxyphenyl)triazole is sourced from PubChem (CID 171110734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).