2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H20BF3O2 — CID 171110098

IUPAC2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1
InChIInChI=1S/C15H20BF3O2/c1-6-7-14(9-15(18,19)10-14)8-11(17)16-20-12(2,3)13(4,5)21-16/h1,8H,7,9-10H2,2-5H3
InChIKeyOPPOZMXIAGEVED-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.91
Rot. Bonds3

About 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110098) has the molecular formula C15H20BF3O2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110098
Molecular FormulaC15H20BF3O2
Molecular Weight300.13 g/mol
Exact Mass300.15
IUPAC Name2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1
InChIInChI=1S/C15H20BF3O2/c1-6-7-14(9-15(18,19)10-14)8-11(17)16-20-12(2,3)13(4,5)21-16/h1,8H,7,9-10H2,2-5H3
InChIKeyOPPOZMXIAGEVED-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.91
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-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110098) is 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CCC1(C=C(F)B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1.
What is the InChIKey of 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OPPOZMXIAGEVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3O2/c1-6-7-14(9-15(18,19)10-14)8-11(17)16-20-12(2,3)13(4,5)21-16/h1,8H,7,9-10H2,2-5H3.
What are the key properties of 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 300.13 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoro-1-prop-2-ynylcyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).