2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H23BF4O3 — CID 171110005

IUPAC2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC(C(F)(F)F)C1(C=C(F)B2OC(C)(C)C(C)(C)O2)CCC1
InChIInChI=1S/C15H23BF4O3/c1-12(2)13(3,4)23-16(22-12)10(17)9-14(7-6-8-14)11(21-5)15(18,19)20/h9,11H,6-8H2,1-5H3
InChIKeyOMDHIZMHWSEKLQ-UHFFFAOYSA-N
MW338.15 g/mol
LogP4.22
Rot. Bonds4

About 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110005) has the molecular formula C15H23BF4O3 and a molecular weight of 338.15 g/mol. Its IUPAC name is 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110005
Molecular FormulaC15H23BF4O3
Molecular Weight338.15 g/mol
Exact Mass338.17
IUPAC Name2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC(C(F)(F)F)C1(C=C(F)B2OC(C)(C)C(C)(C)O2)CCC1
InChIInChI=1S/C15H23BF4O3/c1-12(2)13(3,4)23-16(22-12)10(17)9-14(7-6-8-14)11(21-5)15(18,19)20/h9,11H,6-8H2,1-5H3
InChIKeyOMDHIZMHWSEKLQ-UHFFFAOYSA-N
XLogP4.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(2,2-Difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110049

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110005) is 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COC(C(F)(F)F)C1(C=C(F)B2OC(C)(C)C(C)(C)O2)CCC1.
What is the InChIKey of 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OMDHIZMHWSEKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BF4O3/c1-12(2)13(3,4)23-16(22-12)10(17)9-14(7-6-8-14)11(21-5)15(18,19)20/h9,11H,6-8H2,1-5H3.
What are the key properties of 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.15 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-[1-(2,2,2-trifluoro-1-methoxyethyl)cyclobutyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).