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

C13H15BFNO2 — CID 22180788

IUPAC4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(F)ccc2C#N)OC1(C)C
InChIInChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-7H,1-4H3
InChIKeyZULLJYIMHRJPQA-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.00
Rot. Bonds1

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

4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 22180788) has the molecular formula C13H15BFNO2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID22180788
Molecular FormulaC13H15BFNO2
Molecular Weight247.08 g/mol
Exact Mass247.12
IUPAC Name4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(F)ccc2C#N)OC1(C)C
InChIInChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-7H,1-4H3
InChIKeyZULLJYIMHRJPQA-UHFFFAOYSA-N
XLogP2.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 22180788) is 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(F)ccc2C#N)OC1(C)C.
What is the InChIKey of 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is ZULLJYIMHRJPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-7H,1-4H3.
What are the key properties of 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 247.08 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 22180788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).