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

C13H16BBrFNO2 — CID 171111906

IUPAC5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=Cc2ccc(Br)cn2)OC1(C)C
InChIInChI=1S/C13H16BBrFNO2/c1-12(2)13(3,4)19-14(18-12)11(16)7-10-6-5-9(15)8-17-10/h5-8H,1-4H3
InChIKeyOKSMZXDXPSUITL-UHFFFAOYSA-N
MW327.99 g/mol
LogP3.79
Rot. Bonds2

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

5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 171111906) has the molecular formula C13H16BBrFNO2 and a molecular weight of 327.99 g/mol. Its IUPAC name is 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID171111906
Molecular FormulaC13H16BBrFNO2
Molecular Weight327.99 g/mol
Exact Mass327.04
IUPAC Name5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=Cc2ccc(Br)cn2)OC1(C)C
InChIInChI=1S/C13H16BBrFNO2/c1-12(2)13(3,4)19-14(18-12)11(16)7-10-6-5-9(15)8-17-10/h5-8H,1-4H3
InChIKeyOKSMZXDXPSUITL-UHFFFAOYSA-N
XLogP3.79
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.99
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734648
2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2794715
2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067061
2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067063
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734656
Pyridine-2-boronic acid, pinacol ester
CID 11241171
2-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12060163
2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12060164
3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067062
2-Fluoropyridine-5-boronic acid pinacol ester
CID 12177222
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 15979309
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414272

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 171111906) is 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CC1(C)OB(C(F)=Cc2ccc(Br)cn2)OC1(C)C.
What is the InChIKey of 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is OKSMZXDXPSUITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BBrFNO2/c1-12(2)13(3,4)19-14(18-12)11(16)7-10-6-5-9(15)8-17-10/h5-8H,1-4H3.
What are the key properties of 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 327.99 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 171111906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).