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

C17H26BFO4 — CID 59420260

IUPAC2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOC(C)OCc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BFO4/c1-7-20-12(2)21-11-13-10-14(19)8-9-15(13)18-22-16(3,4)17(5,6)23-18/h8-10,12H,7,11H2,1-6H3
InChIKeyYTSZYCQINMCBMK-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.02
Rot. Bonds6

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

2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 59420260) has the molecular formula C17H26BFO4 and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID59420260
Molecular FormulaC17H26BFO4
Molecular Weight324.20 g/mol
Exact Mass324.19
IUPAC Name2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOC(C)OCc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BFO4/c1-7-20-12(2)21-11-13-10-14(19)8-9-15(13)18-22-16(3,4)17(5,6)23-18/h8-10,12H,7,11H2,1-6H3
InChIKeyYTSZYCQINMCBMK-UHFFFAOYSA-N
XLogP3.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142578606
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926
tert-butyl N-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58688453
2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663228
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165431042
2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane
CID 162108586
4-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-methyl-1-(2-methylpropyl)pyrazole
CID 156891354
2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661392
2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 59420260) is 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOC(C)OCc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YTSZYCQINMCBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BFO4/c1-7-20-12(2)21-11-13-10-14(19)8-9-15(13)18-22-16(3,4)17(5,6)23-18/h8-10,12H,7,11H2,1-6H3.
What are the key properties of 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 324.20 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59420260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).