2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H16BClF2O2 — CID 22240127

IUPAC2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c(C(F)F)c2)OC1(C)C
InChIInChI=1S/C13H16BClF2O2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10(15)9(7-8)11(16)17/h5-7,11H,1-4H3
InChIKeyHMIADOOEZKIOIA-UHFFFAOYSA-N
MW288.53 g/mol
LogP3.58
Rot. Bonds2

About 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 22240127) has the molecular formula C13H16BClF2O2 and a molecular weight of 288.53 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID22240127
Molecular FormulaC13H16BClF2O2
Molecular Weight288.53 g/mol
Exact Mass288.09
IUPAC Name2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c(C(F)F)c2)OC1(C)C
InChIInChI=1S/C13H16BClF2O2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10(15)9(7-8)11(16)17/h5-7,11H,1-4H3
InChIKeyHMIADOOEZKIOIA-UHFFFAOYSA-N
XLogP3.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 53.58
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

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-(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-[(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
2-((E)-2-(2-chlorophenyl)ethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72942450
2-(3-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10037225
2-(2-(Trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 17750282
2-(3-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23445107
2-(4-(Chloromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 22240127) is 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Cl)c(C(F)F)c2)OC1(C)C.
What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HMIADOOEZKIOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BClF2O2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10(15)9(7-8)11(16)17/h5-7,11H,1-4H3.
What are the key properties of 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 288.53 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 22240127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).