2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H24BFO4 — CID 113267956

IUPAC2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)cc2OCCOc2ccccc2)OC1(C)C
InChIInChI=1S/C20H24BFO4/c1-19(2)20(3,4)26-21(25-19)17-11-10-15(22)14-18(17)24-13-12-23-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3
InChIKeyUSPKLVHEZZZLJM-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113267956) has the molecular formula C20H24BFO4 and a molecular weight of 358.22 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113267956
Molecular FormulaC20H24BFO4
Molecular Weight358.22 g/mol
Exact Mass358.18
IUPAC Name2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)cc2OCCOc2ccccc2)OC1(C)C
InChIInChI=1S/C20H24BFO4/c1-19(2)20(3,4)26-21(25-19)17-11-10-15(22)14-18(17)24-13-12-23-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3
InChIKeyUSPKLVHEZZZLJM-UHFFFAOYSA-N
XLogP3.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249696
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249391
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
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
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
(1R)-1-[4-fluoro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 63366101
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094
2-[5-fluoro-2-(2-phenoxyethoxy)phenyl]ethanamine
CID 107700188
2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164896051

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113267956) is 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)cc2OCCOc2ccccc2)OC1(C)C.
What is the InChIKey of 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is USPKLVHEZZZLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BFO4/c1-19(2)20(3,4)26-21(25-19)17-11-10-15(22)14-18(17)24-13-12-23-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 358.22 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113267956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).