2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H18BFO2 — CID 46928619

IUPAC2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)c1cccc(F)c1
InChIInChI=1S/C14H18BFO2/c1-10(11-7-6-8-12(16)9-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3
InChIKeyJHYKXYAWAWZTCM-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.47
Rot. Bonds2

About 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 46928619) has the molecular formula C14H18BFO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID46928619
Molecular FormulaC14H18BFO2
Molecular Weight248.11 g/mol
Exact Mass248.14
IUPAC Name2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)c1cccc(F)c1
InChIInChI=1S/C14H18BFO2/c1-10(11-7-6-8-12(16)9-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3
InChIKeyJHYKXYAWAWZTCM-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 46928619) is 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)c1cccc(F)c1.
What is the InChIKey of 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JHYKXYAWAWZTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFO2/c1-10(11-7-6-8-12(16)9-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3.
What are the key properties of 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 248.11 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 46928619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).