2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H32BFO2 — CID 171110471

IUPAC2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CC1CCCCC1
InChIInChI=1S/C18H32BFO2/c1-16(2,12-14-10-8-7-9-11-14)13-15(20)19-21-17(3,4)18(5,6)22-19/h13-14H,7-12H2,1-6H3
InChIKeyWJVGHQICWHOZIO-UHFFFAOYSA-N
MW310.26 g/mol
LogP5.47
Rot. Bonds4

About 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110471) has the molecular formula C18H32BFO2 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110471
Molecular FormulaC18H32BFO2
Molecular Weight310.26 g/mol
Exact Mass310.25
IUPAC Name2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CC1CCCCC1
InChIInChI=1S/C18H32BFO2/c1-16(2,12-14-10-8-7-9-11-14)13-15(20)19-21-17(3,4)18(5,6)22-19/h13-14H,7-12H2,1-6H3
InChIKeyWJVGHQICWHOZIO-UHFFFAOYSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.26
LogP ≤ 55.47
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-[(1R)-1-cyclohexyl-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177469361
4,4,5,5-tetramethyl-2-[(Z)-2-(1-methylcyclohexyl)ethenyl]-1,3,2-dioxaborolane
CID 134903682
4,4,5,5-Tetramethyl-2-[1-(spiro[3.5]nonan-2-yl)vinyl]-1,3,2-dioxaborolane
CID 138981013
2-[(2Z,5R)-5-cyclohexyl-5-methylhepta-2,6-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146168145
2-((1-Allylcyclohexyl)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162407516
2-[(4-Tert-butylcyclohexylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164643528
2-[1-(4-Tert-butylcyclohexen-1-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166438768
2-[1-Fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109953
2-[1-Fluoro-2-(4-propan-2-ylcyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109957
2-[2-(1-Adamantyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110325
2-(1-Fluoro-3,3,6-trimethylhept-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110434
2-(3-Cyclopentyl-1-fluoro-3-methylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110439

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110471) is 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)CC1CCCCC1.
What is the InChIKey of 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WJVGHQICWHOZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32BFO2/c1-16(2,12-14-10-8-7-9-11-14)13-15(20)19-21-17(3,4)18(5,6)22-19/h13-14H,7-12H2,1-6H3.
What are the key properties of 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 310.26 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-1-fluoro-3,3-dimethylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).