2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H26BFO2 — CID 171112088

IUPAC2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2C3CC4CC(C3)CC2C4)OC1(C)C
InChIInChI=1S/C17H26BFO2/c1-16(2)17(3,4)21-18(20-16)15(19)14-12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,5-9H2,1-4H3/b15-14-
InChIKeyLLDMLUXEVZQCIS-PFONDFGASA-N
MW292.20 g/mol
LogP4.30
Rot. Bonds1

About 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112088) has the molecular formula C17H26BFO2 and a molecular weight of 292.20 g/mol. Its IUPAC name is 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171112088
Molecular FormulaC17H26BFO2
Molecular Weight292.20 g/mol
Exact Mass292.20
IUPAC Name2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2C3CC4CC(C3)CC2C4)OC1(C)C
InChIInChI=1S/C17H26BFO2/c1-16(2)17(3,4)21-18(20-16)15(19)14-12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,5-9H2,1-4H3/b15-14-
InChIKeyLLDMLUXEVZQCIS-PFONDFGASA-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 ≤ 500292.20
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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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-[2-(1-Adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110325
2-[2-(1-Adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113335
2-[[4-(Cyclohexylmethyl)cyclohexylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114202
2-[Fluoro-[4-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114248
2-[Fluoro-(2-propan-2-ylcyclohexylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114426
2-[fluoro-[(2R)-2-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114488
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-[(Z)-2-(2-bicyclo[2.2.2]octanyl)prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133675141

Frequently Asked Questions

What is the IUPAC name of 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112088) is 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2C3CC4CC(C3)CC2C4)OC1(C)C.
What is the InChIKey of 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LLDMLUXEVZQCIS-PFONDFGASA-N. The full InChI is InChI=1S/C17H26BFO2/c1-16(2)17(3,4)21-18(20-16)15(19)14-12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,5-9H2,1-4H3/b15-14-.
What are the key properties of 2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 292.20 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-[2-adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).