2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H17BClFO2 — CID 131245413

IUPAC2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/c2c(F)cccc2Cl)OC1(C)C
InChIInChI=1S/C14H17BClFO2/c1-13(2)14(3,4)19-15(18-13)9-8-10-11(16)6-5-7-12(10)17/h5-9H,1-4H3/b9-8+
InChIKeyJAUSZTZQVMKBCF-CMDGGOBGSA-N
MW282.55 g/mol
LogP4.12
Rot. Bonds2

About 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 131245413) has the molecular formula C14H17BClFO2 and a molecular weight of 282.55 g/mol. Its IUPAC name is 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID131245413
Molecular FormulaC14H17BClFO2
Molecular Weight282.55 g/mol
Exact Mass282.10
IUPAC Name2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/c2c(F)cccc2Cl)OC1(C)C
InChIInChI=1S/C14H17BClFO2/c1-13(2)14(3,4)19-15(18-13)9-8-10-11(16)6-5-7-12(10)17/h5-9H,1-4H3/b9-8+
InChIKeyJAUSZTZQVMKBCF-CMDGGOBGSA-N
XLogP4.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 131245413) is 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C=C/c2c(F)cccc2Cl)OC1(C)C.
What is the InChIKey of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JAUSZTZQVMKBCF-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17BClFO2/c1-13(2)14(3,4)19-15(18-13)9-8-10-11(16)6-5-7-12(10)17/h5-9H,1-4H3/b9-8+.
What are the key properties of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 282.55 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 131245413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).