2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H22BF3O2 — CID 171113323

IUPAC2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC(F)(F)C3CCC23)OC1(C)C
InChIInChI=1S/C15H22BF3O2/c1-13(2)14(3,4)21-16(20-13)12(17)10-7-8-15(18,19)11-6-5-9(10)11/h9,11H,5-8H2,1-4H3
InChIKeyONCQPOORNXNBEQ-UHFFFAOYSA-N
MW302.14 g/mol
LogP4.30
Rot. Bonds1

About 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113323) has the molecular formula C15H22BF3O2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113323
Molecular FormulaC15H22BF3O2
Molecular Weight302.14 g/mol
Exact Mass302.17
IUPAC Name2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC(F)(F)C3CCC23)OC1(C)C
InChIInChI=1S/C15H22BF3O2/c1-13(2)14(3,4)21-16(20-13)12(17)10-7-8-15(18,19)11-6-5-9(10)11/h9,11H,5-8H2,1-4H3
InChIKeyONCQPOORNXNBEQ-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 54.30
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-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113323) is 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CCC(F)(F)C3CCC23)OC1(C)C.
What is the InChIKey of 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ONCQPOORNXNBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BF3O2/c1-13(2)14(3,4)21-16(20-13)12(17)10-7-8-15(18,19)11-6-5-9(10)11/h9,11H,5-8H2,1-4H3.
What are the key properties of 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.14 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).