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

C19H30BFO2 — CID 171113335

IUPAC2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30BFO2/c1-12(16(21)20-22-17(2,3)18(4,5)23-20)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,6-11H2,1-5H3
InChIKeySPMFVVLZWMDXKQ-UHFFFAOYSA-N
MW320.26 g/mol
LogP5.08
Rot. Bonds2

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

2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113335) has the molecular formula C19H30BFO2 and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113335
Molecular FormulaC19H30BFO2
Molecular Weight320.26 g/mol
Exact Mass320.23
IUPAC Name2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30BFO2/c1-12(16(21)20-22-17(2,3)18(4,5)23-20)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,6-11H2,1-5H3
InChIKeySPMFVVLZWMDXKQ-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.26
LogP ≤ 55.08
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)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155930631
2-[2-(1-Adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110325
2-[2-Adamantylidene(fluoro)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112088
2-[Fluoro-(3,3,5-trimethylcyclohexylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112102
2-[(4-Tert-butylcyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112111
3-[1-Fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol
CID 171113382
2-[[4-(Cyclohexylmethyl)cyclohexylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114202
2-[(Adamantan-2-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133621896
2-[(Adamantan-1-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165984665
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-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113335) is 2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(=C(F)B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SPMFVVLZWMDXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFO2/c1-12(16(21)20-22-17(2,3)18(4,5)23-20)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15H,6-11H2,1-5H3.
What are the key properties of 2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(1-adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 320.26 g/mol, XLogP of 5.08, 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-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).