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

C19H29BF2O2 — CID 132571065

IUPAC2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC(=C(F)F)C23CC4CC(CC(C4)C2)C3)OC1(C)C
InChIInChI=1S/C19H29BF2O2/c1-17(2)18(3,4)24-20(23-17)11-15(16(21)22)19-8-12-5-13(9-19)7-14(6-12)10-19/h12-14H,5-11H2,1-4H3
InChIKeyTVQGBLNYWVHOGE-UHFFFAOYSA-N
MW338.25 g/mol
LogP5.45
Rot. Bonds3

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

2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 132571065) has the molecular formula C19H29BF2O2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID132571065
Molecular FormulaC19H29BF2O2
Molecular Weight338.25 g/mol
Exact Mass338.22
IUPAC Name2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC(=C(F)F)C23CC4CC(CC(C4)C2)C3)OC1(C)C
InChIInChI=1S/C19H29BF2O2/c1-17(2)18(3,4)24-20(23-17)11-15(16(21)22)19-8-12-5-13(9-19)7-14(6-12)10-19/h12-14H,5-11H2,1-4H3
InChIKeyTVQGBLNYWVHOGE-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.25
LogP ≤ 55.45
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-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 132571065) is 2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(CC(=C(F)F)C23CC4CC(CC(C4)C2)C3)OC1(C)C.
What is the InChIKey of 2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TVQGBLNYWVHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BF2O2/c1-17(2)18(3,4)24-20(23-17)11-15(16(21)22)19-8-12-5-13(9-19)7-14(6-12)10-19/h12-14H,5-11H2,1-4H3.
What are the key properties of 2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.25 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 132571065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).