2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H22BFO3 — CID 79662763

IUPAC2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C16H22BFO3/c1-6-7-10-19-12-8-9-13(14(18)11-12)17-20-15(2,3)16(4,5)21-17/h6,8-9,11H,1,7,10H2,2-5H3
InChIKeyYXDGRCIRFOIFKC-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.08
Rot. Bonds5

About 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 79662763) has the molecular formula C16H22BFO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID79662763
Molecular FormulaC16H22BFO3
Molecular Weight292.16 g/mol
Exact Mass292.16
IUPAC Name2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C16H22BFO3/c1-6-7-10-19-12-8-9-13(14(18)11-12)17-20-15(2,3)16(4,5)21-17/h6,8-9,11H,1,7,10H2,2-5H3
InChIKeyYXDGRCIRFOIFKC-UHFFFAOYSA-N
XLogP3.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 79662763) is 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YXDGRCIRFOIFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFO3/c1-6-7-10-19-12-8-9-13(14(18)11-12)17-20-15(2,3)16(4,5)21-17/h6,8-9,11H,1,7,10H2,2-5H3.
What are the key properties of 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 292.16 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 79662763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).