2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H26BFO2 — CID 171111892

IUPAC2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC2CCC3(CC2)CC3)OC1(C)C
InChIInChI=1S/C16H26BFO2/c1-14(2)15(3,4)20-17(19-14)13(18)11-12-5-7-16(8-6-12)9-10-16/h11-12H,5-10H2,1-4H3
InChIKeyBIRIKMIJXFBECE-UHFFFAOYSA-N
MW280.19 g/mol
LogP4.44
Rot. Bonds2

About 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171111892) has the molecular formula C16H26BFO2 and a molecular weight of 280.19 g/mol. Its IUPAC name is 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171111892
Molecular FormulaC16H26BFO2
Molecular Weight280.19 g/mol
Exact Mass280.20
IUPAC Name2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC2CCC3(CC2)CC3)OC1(C)C
InChIInChI=1S/C16H26BFO2/c1-14(2)15(3,4)20-17(19-14)13(18)11-12-5-7-16(8-6-12)9-10-16/h11-12H,5-10H2,1-4H3
InChIKeyBIRIKMIJXFBECE-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-Fluoro-2-(4-propan-2-ylcyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109957
2-(3-Cyclohexyl-1-fluoro-3-methylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110457
2-(4-Cyclopentyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110467
2-(4-Cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110471
2-[3-(3,3-Dimethylcyclohexyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110496
2-[(4-Tert-butylcyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112111
2-[(2,2-Difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112353
2-[2-(6,6-Dimethyl-3-bicyclo[3.1.0]hexanyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112673
2-[(6,6-Dimethyl-3-bicyclo[3.1.0]hexanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112674
2-[Fluoro(spiro[2.5]octan-7-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113828
2-[Fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114095
2-[(7-Tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114096

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171111892) is 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=CC2CCC3(CC2)CC3)OC1(C)C.
What is the InChIKey of 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BIRIKMIJXFBECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFO2/c1-14(2)15(3,4)20-17(19-14)13(18)11-12-5-7-16(8-6-12)9-10-16/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 280.19 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-2-spiro[2.5]octan-6-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171111892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).