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

C13H17BClFO2 — CID 46739404

IUPAC2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl
InChIInChI=1S/C13H17BClFO2/c1-8-6-9(11(16)7-10(8)15)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKeyPVVMYHNXKOBQTA-UHFFFAOYSA-N
MW270.54 g/mol
LogP3.09
Rot. Bonds1

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

2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 46739404) has the molecular formula C13H17BClFO2 and a molecular weight of 270.54 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID46739404
Molecular FormulaC13H17BClFO2
Molecular Weight270.54 g/mol
Exact Mass270.10
IUPAC Name2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl
InChIInChI=1S/C13H17BClFO2/c1-8-6-9(11(16)7-10(8)15)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKeyPVVMYHNXKOBQTA-UHFFFAOYSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.54
LogP ≤ 53.09
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-(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-[(4-Fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11075401
2-(3-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23445107
2-[1-(4-Fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 44717770
2-(4-(Chloromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
2-(3-Chloro-5-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739570

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 46739404) is 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PVVMYHNXKOBQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BClFO2/c1-8-6-9(11(16)7-10(8)15)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 270.54 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 46739404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).