2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H16BCl2FO2 — CID 171109661

IUPAC2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2cccc(Cl)c2Cl)OC1(C)C
InChIInChI=1S/C14H16BCl2FO2/c1-13(2)14(3,4)20-15(19-13)11(18)8-9-6-5-7-10(16)12(9)17/h5-8H,1-4H3
InChIKeyJKYFQDGLWFYBTP-UHFFFAOYSA-N
MW317.00 g/mol
LogP4.94
Rot. Bonds2

About 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109661) has the molecular formula C14H16BCl2FO2 and a molecular weight of 317.00 g/mol. Its IUPAC name is 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171109661
Molecular FormulaC14H16BCl2FO2
Molecular Weight317.00 g/mol
Exact Mass316.06
IUPAC Name2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2cccc(Cl)c2Cl)OC1(C)C
InChIInChI=1S/C14H16BCl2FO2/c1-13(2)14(3,4)20-15(19-13)11(18)8-9-6-5-7-10(16)12(9)17/h5-8H,1-4H3
InChIKeyJKYFQDGLWFYBTP-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.00
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine
CID 171111882
2-[2-(2-chloro-3-fluoro-6-iodophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111191
3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802618
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[(Z)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140794661
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,5-dimethyl-1H-pyrrole
CID 171110298
2-[1-fluoro-2-[2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111428

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109661) is 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2cccc(Cl)c2Cl)OC1(C)C.
What is the InChIKey of 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JKYFQDGLWFYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BCl2FO2/c1-13(2)14(3,4)20-15(19-13)11(18)8-9-6-5-7-10(16)12(9)17/h5-8H,1-4H3.
What are the key properties of 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 317.00 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).