2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H21BF2O2 — CID 165471394

IUPAC2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/C2CCC(F)(F)C2)OC1(C)C
InChIInChI=1S/C13H21BF2O2/c1-11(2)12(3,4)18-14(17-11)8-6-10-5-7-13(15,16)9-10/h6,8,10H,5,7,9H2,1-4H3/b8-6+
InChIKeyCFUFTVKEZPDCCD-SOFGYWHQSA-N
MW258.12 g/mol
LogP3.61
Rot. Bonds2

About 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 165471394) has the molecular formula C13H21BF2O2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID165471394
Molecular FormulaC13H21BF2O2
Molecular Weight258.12 g/mol
Exact Mass258.16
IUPAC Name2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/C2CCC(F)(F)C2)OC1(C)C
InChIInChI=1S/C13H21BF2O2/c1-11(2)12(3,4)18-14(17-11)8-6-10-5-7-13(15,16)9-10/h6,8,10H,5,7,9H2,1-4H3/b8-6+
InChIKeyCFUFTVKEZPDCCD-SOFGYWHQSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.61
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-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 165471394) is 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C=C/C2CCC(F)(F)C2)OC1(C)C.
What is the InChIKey of 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CFUFTVKEZPDCCD-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H21BF2O2/c1-11(2)12(3,4)18-14(17-11)8-6-10-5-7-13(15,16)9-10/h6,8,10H,5,7,9H2,1-4H3/b8-6+.
What are the key properties of 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 258.12 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,3-difluorocyclopentyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 165471394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).