2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H22BFO3 — CID 79661392

IUPAC2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H22BFO3/c1-6-18-10-11-7-8-13(17)12(9-11)16-19-14(2,3)15(4,5)20-16/h7-9H,6,10H2,1-5H3
InChIKeyXRZJLJCOWISBLR-UHFFFAOYSA-N
MW280.15 g/mol
LogP2.66
Rot. Bonds4

About 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 79661392) has the molecular formula C15H22BFO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID79661392
Molecular FormulaC15H22BFO3
Molecular Weight280.15 g/mol
Exact Mass280.16
IUPAC Name2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H22BFO3/c1-6-18-10-11-7-8-13(17)12(9-11)16-19-14(2,3)15(4,5)20-16/h7-9H,6,10H2,1-5H3
InChIKeyXRZJLJCOWISBLR-UHFFFAOYSA-N
XLogP2.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 52.66
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-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143517974
2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043190
2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249691
2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 114264310
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676885
N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine
CID 53217306
1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine
CID 113345825
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
N-ethyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138985706
2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164893640
2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456680

Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 79661392) is 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XRZJLJCOWISBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFO3/c1-6-18-10-11-7-8-13(17)12(9-11)16-19-14(2,3)15(4,5)20-16/h7-9H,6,10H2,1-5H3.
What are the key properties of 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 280.15 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 79661392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).