2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile

C15H15BF3NO2 — CID 171111222

IUPAC2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
SMILESCC1(C)OB(C(F)=Cc2ccc(F)c(C#N)c2F)OC1(C)C
InChIInChI=1S/C15H15BF3NO2/c1-14(2)15(3,4)22-16(21-14)12(18)7-9-5-6-11(17)10(8-20)13(9)19/h5-7H,1-4H3
InChIKeyBDRBKAYBIMEUTR-UHFFFAOYSA-N
MW309.10 g/mol
LogP3.78
Rot. Bonds2

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

2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile (PubChem CID 171111222) has the molecular formula C15H15BF3NO2 and a molecular weight of 309.10 g/mol. Its IUPAC name is 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
PubChem CID171111222
Molecular FormulaC15H15BF3NO2
Molecular Weight309.10 g/mol
Exact Mass309.11
IUPAC Name2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
SMILESCC1(C)OB(C(F)=Cc2ccc(F)c(C#N)c2F)OC1(C)C
InChIInChI=1S/C15H15BF3NO2/c1-14(2)15(3,4)22-16(21-14)12(18)7-9-5-6-11(17)10(8-20)13(9)19/h5-7H,1-4H3
InChIKeyBDRBKAYBIMEUTR-UHFFFAOYSA-N
XLogP3.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.10
LogP ≤ 53.78
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

2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110990
2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile
CID 171110095
2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109661
2-[2-(2-chloro-3-fluoro-6-iodophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111191
4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801456
2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111212
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine
CID 171110213
2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110953
6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine
CID 171111882

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile?
The IUPAC name of 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile (CID 171111222) is 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile is CC1(C)OB(C(F)=Cc2ccc(F)c(C#N)c2F)OC1(C)C.
What is the InChIKey of 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile?
The InChIKey is BDRBKAYBIMEUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BF3NO2/c1-14(2)15(3,4)22-16(21-14)12(18)7-9-5-6-11(17)10(8-20)13(9)19/h5-7H,1-4H3.
What are the key properties of 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile?
2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile has a molecular weight of 309.10 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile is sourced from PubChem (CID 171111222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).