2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol

C18H23BFN3O4 — CID 171110688

IUPAC2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1O
InChIInChI=1S/C18H23BFN3O4/c1-17(2)18(3,4)27-19(26-17)15(20)9-13-11-23(22-21-13)10-12-7-6-8-14(25-5)16(12)24/h6-9,11,24H,10H2,1-5H3
InChIKeyXWNITNWFWZKSRE-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.98
Rot. Bonds5

About 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol

2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol (PubChem CID 171110688) has the molecular formula C18H23BFN3O4 and a molecular weight of 375.21 g/mol. Its IUPAC name is 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol
PubChem CID171110688
Molecular FormulaC18H23BFN3O4
Molecular Weight375.21 g/mol
Exact Mass375.18
IUPAC Name2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1O
InChIInChI=1S/C18H23BFN3O4/c1-17(2)18(3,4)27-19(26-17)15(20)9-13-11-23(22-21-13)10-12-7-6-8-14(25-5)16(12)24/h6-9,11,24H,10H2,1-5H3
InChIKeyXWNITNWFWZKSRE-UHFFFAOYSA-N
XLogP2.98
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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
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-(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-[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
1-(2-chloro-5-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110789
4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole
CID 113453856
N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807823
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
2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110145
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-[3-[1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazol-4-yl]phenyl]triazole
CID 132569896

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 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) is 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol is COc1cccc(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1O.
What is the InChIKey of 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol?
The InChIKey is XWNITNWFWZKSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O4/c1-17(2)18(3,4)27-19(26-17)15(20)9-13-11-23(22-21-13)10-12-7-6-8-14(25-5)16(12)24/h6-9,11,24H,10H2,1-5H3.
What are the key properties of 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol?
2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol has a molecular weight of 375.21 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 171110688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).