2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H19BBrFO3 — CID 164512724

IUPAC2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOc1ccc(Br)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C14H19BBrFO3/c1-6-18-10-8-7-9(16)11(12(10)17)15-19-13(2,3)14(4,5)20-15/h7-8H,6H2,1-5H3
InChIKeyHLAYLJFQSXRPRB-UHFFFAOYSA-N
MW345.02 g/mol
LogP3.29
Rot. Bonds3

About 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164512724) has the molecular formula C14H19BBrFO3 and a molecular weight of 345.02 g/mol. Its IUPAC name is 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164512724
Molecular FormulaC14H19BBrFO3
Molecular Weight345.02 g/mol
Exact Mass344.06
IUPAC Name2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOc1ccc(Br)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C14H19BBrFO3/c1-6-18-10-8-7-9(16)11(12(10)17)15-19-13(2,3)14(4,5)20-15/h7-8H,6H2,1-5H3
InChIKeyHLAYLJFQSXRPRB-UHFFFAOYSA-N
XLogP3.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.02
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890922
2-(3-bromo-2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891291
2-(2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594171
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515161
2-(3-ethoxy-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164893130
2-(6-bromo-3-ethoxy-2-fluorophenyl)-1,3-dioxole
CID 141333473
ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
CID 171368276
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
2-(2-butoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890832
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164512724) is 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOc1ccc(Br)c(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HLAYLJFQSXRPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BBrFO3/c1-6-18-10-8-7-9(16)11(12(10)17)15-19-13(2,3)14(4,5)20-15/h7-8H,6H2,1-5H3.
What are the key properties of 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 345.02 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164512724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).