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

C15H22BFO4 — CID 24964500

IUPAC2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOCc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BFO4/c1-14(2)15(3,4)21-16(20-14)13-7-6-12(17)8-11(13)9-19-10-18-5/h6-8H,9-10H2,1-5H3
InChIKeyWHWKDFHWGFXWSF-UHFFFAOYSA-N
MW296.15 g/mol
LogP2.25
Rot. Bonds5

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

2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 24964500) has the molecular formula C15H22BFO4 and a molecular weight of 296.15 g/mol. Its IUPAC name is 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID24964500
Molecular FormulaC15H22BFO4
Molecular Weight296.15 g/mol
Exact Mass296.16
IUPAC Name2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOCc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BFO4/c1-14(2)15(3,4)21-16(20-14)13-7-6-12(17)8-11(13)9-19-10-18-5/h6-8H,9-10H2,1-5H3
InChIKeyWHWKDFHWGFXWSF-UHFFFAOYSA-N
XLogP2.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.25
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 24964500) is 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCOCc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WHWKDFHWGFXWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFO4/c1-14(2)15(3,4)21-16(20-14)13-7-6-12(17)8-11(13)9-19-10-18-5/h6-8H,9-10H2,1-5H3.
What are the key properties of 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.15 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 24964500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).