2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H22BFO2 — CID 171111875

IUPAC2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CCCC2CC2)OC1(C)C
InChIInChI=1S/C13H22BFO2/c1-12(2)13(3,4)17-14(16-12)11(15)7-5-6-10-8-9-10/h7,10H,5-6,8-9H2,1-4H3
InChIKeyMNYKDUHOWCYBHI-UHFFFAOYSA-N
MW240.13 g/mol
LogP3.66
Rot. Bonds4

About 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171111875) has the molecular formula C13H22BFO2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171111875
Molecular FormulaC13H22BFO2
Molecular Weight240.13 g/mol
Exact Mass240.17
IUPAC Name2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CCCC2CC2)OC1(C)C
InChIInChI=1S/C13H22BFO2/c1-12(2)13(3,4)17-14(16-12)11(15)7-5-6-10-8-9-10/h7,10H,5-6,8-9H2,1-4H3
InChIKeyMNYKDUHOWCYBHI-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 53.66
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-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171111875) is 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=CCCC2CC2)OC1(C)C.
What is the InChIKey of 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MNYKDUHOWCYBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BFO2/c1-12(2)13(3,4)17-14(16-12)11(15)7-5-6-10-8-9-10/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 240.13 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-1-fluorobut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171111875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).