3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

C12H14BFN2O2 — CID 53488151

IUPAC3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC1(C)OB(c2cnc(C#N)c(F)c2)OC1(C)C
InChIInChI=1S/C12H14BFN2O2/c1-11(2)12(3,4)18-13(17-11)8-5-9(14)10(6-15)16-7-8/h5,7H,1-4H3
InChIKeyQCANCVFRTNPQIZ-UHFFFAOYSA-N
MW248.07 g/mol
LogP1.39
Rot. Bonds1

About 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (PubChem CID 53488151) has the molecular formula C12H14BFN2O2 and a molecular weight of 248.07 g/mol. Its IUPAC name is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
PubChem CID53488151
Molecular FormulaC12H14BFN2O2
Molecular Weight248.07 g/mol
Exact Mass248.11
IUPAC Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC1(C)OB(c2cnc(C#N)c(F)c2)OC1(C)C
InChIInChI=1S/C12H14BFN2O2/c1-11(2)12(3,4)18-13(17-11)8-5-9(14)10(6-15)16-7-8/h5,7H,1-4H3
InChIKeyQCANCVFRTNPQIZ-UHFFFAOYSA-N
XLogP1.39
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (CID 53488151) is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is CC1(C)OB(c2cnc(C#N)c(F)c2)OC1(C)C.
What is the InChIKey of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The InChIKey is QCANCVFRTNPQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BFN2O2/c1-11(2)12(3,4)18-13(17-11)8-5-9(14)10(6-15)16-7-8/h5,7H,1-4H3.
What are the key properties of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile has a molecular weight of 248.07 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 53488151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).