2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H21BF2O3 — CID 90043190

IUPAC2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C15H21BF2O3/c1-6-19-9-10-7-11(17)13(12(18)8-10)16-20-14(2,3)15(4,5)21-16/h7-8H,6,9H2,1-5H3
InChIKeyRXTSCIAFTSQDFJ-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 90043190) has the molecular formula C15H21BF2O3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID90043190
Molecular FormulaC15H21BF2O3
Molecular Weight298.14 g/mol
Exact Mass298.16
IUPAC Name2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C15H21BF2O3/c1-6-19-9-10-7-11(17)13(12(18)8-10)16-20-14(2,3)15(4,5)21-16/h7-8H,6,9H2,1-5H3
InChIKeyRXTSCIAFTSQDFJ-UHFFFAOYSA-N
XLogP2.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.80
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-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661392
3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane
CID 143678827
1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol
CID 70655093
2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143517974
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66652582
1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine
CID 140959395
2-(2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594171
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
2-[2-tert-butyl-4,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172522397
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70816484
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 90043190) is 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RXTSCIAFTSQDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BF2O3/c1-6-19-9-10-7-11(17)13(12(18)8-10)16-20-14(2,3)15(4,5)21-16/h7-8H,6,9H2,1-5H3.
What are the key properties of 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 298.14 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 90043190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).