2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H28BFO2 — CID 171110325

IUPAC2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC23CC4CC(CC(C4)C2)C3)OC1(C)C
InChIInChI=1S/C18H28BFO2/c1-16(2)17(3,4)22-19(21-16)15(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,5-10H2,1-4H3
InChIKeyHUDDAVOLDFCWJA-UHFFFAOYSA-N
MW306.23 g/mol
LogP4.69
Rot. Bonds2

About 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110325) has the molecular formula C18H28BFO2 and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110325
Molecular FormulaC18H28BFO2
Molecular Weight306.23 g/mol
Exact Mass306.22
IUPAC Name2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC23CC4CC(CC(C4)C2)C3)OC1(C)C
InChIInChI=1S/C18H28BFO2/c1-16(2)17(3,4)22-19(21-16)15(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,5-10H2,1-4H3
InChIKeyHUDDAVOLDFCWJA-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 54.69
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

1,1-Difluoro-2-(1-adamantyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)-1-propene
CID 132571065
2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164673330
2-(3-Cyclohexyl-1-fluoro-3-methylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110457
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-[2-Adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112088
2-[2-(1-Adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113335
2-[2-(2-Adamantylidene)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132520609
2-[(Adamantan-2-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133621896
2-[2-(Adamantan-2-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164643972
2-[1-(1-Adamantylmethyl)-3-methylidenecyclohexyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177476081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110325) is 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=CC23CC4CC(CC(C4)C2)C3)OC1(C)C.
What is the InChIKey of 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HUDDAVOLDFCWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFO2/c1-16(2)17(3,4)22-19(21-16)15(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,5-10H2,1-4H3.
What are the key properties of 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.23 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).