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

C17H18BFO4 — CID 59420258

IUPAC2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane
SMILESCOCOCc1cc(F)ccc1B1OCC(c2ccccc2)O1
InChIInChI=1S/C17H18BFO4/c1-20-12-21-10-14-9-15(19)7-8-16(14)18-22-11-17(23-18)13-5-3-2-4-6-13/h2-9,17H,10-12H2,1H3
InChIKeyXXLLAIFKTLLJKS-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.43
Rot. Bonds6

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

2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane (PubChem CID 59420258) has the molecular formula C17H18BFO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane
PubChem CID59420258
Molecular FormulaC17H18BFO4
Molecular Weight316.14 g/mol
Exact Mass316.13
IUPAC Name2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane
SMILESCOCOCc1cc(F)ccc1B1OCC(c2ccccc2)O1
InChIInChI=1S/C17H18BFO4/c1-20-12-21-10-14-9-15(19)7-8-16(14)18-22-11-17(23-18)13-5-3-2-4-6-13/h2-9,17H,10-12H2,1H3
InChIKeyXXLLAIFKTLLJKS-UHFFFAOYSA-N
XLogP2.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.43
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-phenyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane (CID 59420258) is 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane is COCOCc1cc(F)ccc1B1OCC(c2ccccc2)O1.
What is the InChIKey of 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane?
The InChIKey is XXLLAIFKTLLJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BFO4/c1-20-12-21-10-14-9-15(19)7-8-16(14)18-22-11-17(23-18)13-5-3-2-4-6-13/h2-9,17H,10-12H2,1H3.
What are the key properties of 2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane?
2-[4-fluoro-2-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane has a molecular weight of 316.14 g/mol, XLogP of 2.43, 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-(methoxymethoxymethyl)phenyl]-4-phenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59420258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).