2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BFO2 — CID 171110346

IUPAC2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C13H18BFO2/c1-6-13(7-8-13)9-10(15)14-16-11(2,3)12(4,5)17-14/h1,9H,7-8H2,2-5H3
InChIKeyQHYBYLRILBCUAO-UHFFFAOYSA-N
MW236.09 g/mol
LogP2.88
Rot. Bonds2

About 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110346) has the molecular formula C13H18BFO2 and a molecular weight of 236.09 g/mol. Its IUPAC name is 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110346
Molecular FormulaC13H18BFO2
Molecular Weight236.09 g/mol
Exact Mass236.14
IUPAC Name2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C13H18BFO2/c1-6-13(7-8-13)9-10(15)14-16-11(2,3)12(4,5)17-14/h1,9H,7-8H2,2-5H3
InChIKeyQHYBYLRILBCUAO-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110346) is 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QHYBYLRILBCUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BFO2/c1-6-13(7-8-13)9-10(15)14-16-11(2,3)12(4,5)17-14/h1,9H,7-8H2,2-5H3.
What are the key properties of 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 236.09 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethynylcyclopropyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).