4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C15H21BFNO4 — CID 171109663

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(C=C(F)B2OC(C)(C)C(C)(C)O2)c1O
InChIInChI=1S/C15H21BFNO4/c1-9-13(20)11(10(8-19)7-18-9)6-12(17)16-21-14(2,3)15(4,5)22-16/h6-7,19-20H,8H2,1-5H3
InChIKeyYXHJHSCXNNZOJC-UHFFFAOYSA-N
MW309.15 g/mol
LogP2.53
Rot. Bonds3

About 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 171109663) has the molecular formula C15H21BFNO4 and a molecular weight of 309.15 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID171109663
Molecular FormulaC15H21BFNO4
Molecular Weight309.15 g/mol
Exact Mass309.15
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(C=C(F)B2OC(C)(C)C(C)(C)O2)c1O
InChIInChI=1S/C15H21BFNO4/c1-9-13(20)11(10(8-19)7-18-9)6-12(17)16-21-14(2,3)15(4,5)22-16/h6-7,19-20H,8H2,1-5H3
InChIKeyYXHJHSCXNNZOJC-UHFFFAOYSA-N
XLogP2.53
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 171109663) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(C=C(F)B2OC(C)(C)C(C)(C)O2)c1O.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is YXHJHSCXNNZOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO4/c1-9-13(20)11(10(8-19)7-18-9)6-12(17)16-21-14(2,3)15(4,5)22-16/h6-7,19-20H,8H2,1-5H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 309.15 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 171109663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).