2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H15BClFO2 — CID 22240146

IUPAC2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c(F)c2)OC1(C)C
InChIInChI=1S/C12H15BClFO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-9(14)10(15)7-8/h5-7H,1-4H3
InChIKeyXJZYKURDYQAGGN-UHFFFAOYSA-N
MW256.51 g/mol
LogP2.78
Rot. Bonds1

About 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 22240146) has the molecular formula C12H15BClFO2 and a molecular weight of 256.51 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID22240146
Molecular FormulaC12H15BClFO2
Molecular Weight256.51 g/mol
Exact Mass256.08
IUPAC Name2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c(F)c2)OC1(C)C
InChIInChI=1S/C12H15BClFO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-9(14)10(15)7-8/h5-7H,1-4H3
InChIKeyXJZYKURDYQAGGN-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 2758200
2-(4-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 2760593
2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10633712
(E)-2-(4-Chlorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11021782
2-(2-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 12159722
2-(3,4-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15906196
2-[(E)-2-(3-Chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218161
2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23005421
2-(4-Chlorophenyl)ethylboronic acid pinacol ester
CID 46221962
4,4,5,5-Tetramethyl-2-(2,4,6-trifluorophenyl)-1,3,2-dioxaborolane
CID 53425967
3-Fluorophenylboronic acid pinacol ester
CID 57193946
2-(2,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57416222

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 22240146) is 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Cl)c(F)c2)OC1(C)C.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XJZYKURDYQAGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BClFO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-9(14)10(15)7-8/h5-7H,1-4H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 256.51 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 22240146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).