2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C13H15BFNO2 — CID 22273603

IUPAC2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cccc(F)c2C#N)OC1(C)C
InChIInChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11(15)9(10)8-16/h5-7H,1-4H3
InChIKeyTXGKJULMHJEZTA-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.00
Rot. Bonds1

About 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 22273603) has the molecular formula C13H15BFNO2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID22273603
Molecular FormulaC13H15BFNO2
Molecular Weight247.08 g/mol
Exact Mass247.12
IUPAC Name2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cccc(F)c2C#N)OC1(C)C
InChIInChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11(15)9(10)8-16/h5-7H,1-4H3
InChIKeyTXGKJULMHJEZTA-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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Related Compounds

(E)-2-(2,4-Difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218154
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 2734625
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 2760590
4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 2760604
4,4,5,5-Tetramethyl-2-(4-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane
CID 2760605
2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 3570229
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile
CID 3842922
4-((4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)benzonitrile
CID 11021090
2-[(4-Fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11075401
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
CID 11208698
2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 11402361
2-[2-(4-Fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11614571

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 22273603) is 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cccc(F)c2C#N)OC1(C)C.
What is the InChIKey of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is TXGKJULMHJEZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11(15)9(10)8-16/h5-7H,1-4H3.
What are the key properties of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-fluoro-6-(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 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 22273603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).