2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H23BF4O2 — CID 171109953

IUPAC2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC2(C(F)(F)F)CCCCC2)OC1(C)C
InChIInChI=1S/C15H23BF4O2/c1-12(2)13(3,4)22-16(21-12)11(17)10-14(15(18,19)20)8-6-5-7-9-14/h10H,5-9H2,1-4H3
InChIKeyHKUMROUNTAQNOS-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.98
Rot. Bonds2

About 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109953) has the molecular formula C15H23BF4O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171109953
Molecular FormulaC15H23BF4O2
Molecular Weight322.15 g/mol
Exact Mass322.17
IUPAC Name2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=CC2(C(F)(F)F)CCCCC2)OC1(C)C
InChIInChI=1S/C15H23BF4O2/c1-12(2)13(3,4)22-16(21-12)11(17)10-14(15(18,19)20)8-6-5-7-9-14/h10H,5-9H2,1-4H3
InChIKeyHKUMROUNTAQNOS-UHFFFAOYSA-N
XLogP4.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.98
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-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137935701
2-[(1R)-1-cyclohexyl-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177469361
CID 171371447
CID 171371447
4,4,5,5-tetramethyl-2-[(Z)-2-(1-methylcyclohexyl)ethenyl]-1,3,2-dioxaborolane
CID 134903682
2-(3-Ethyl-1,6,6,6-tetrafluorohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109942
2-[1-Fluoro-2-[1-(trifluoromethyl)cyclopentyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109954
4,4,5,5-Tetramethyl-2-(1,6,6,6-tetrafluoro-3,3-dimethylhex-1-enyl)-1,3,2-dioxaborolane
CID 171110003
2-[3-(Difluoromethyl)-3-ethyl-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110019
2-[2-(4,4-Difluorocyclohexyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110034
2-[2-[1-(2,2-Difluoroethyl)cyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110048
2-[2-[1-(2,2-Difluoroethyl)-3,3-difluorocyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110049
2-[2-(1-Ethyl-3,3-difluorocyclobutyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110050

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109953) is 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=CC2(C(F)(F)F)CCCCC2)OC1(C)C.
What is the InChIKey of 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HKUMROUNTAQNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BF4O2/c1-12(2)13(3,4)22-16(21-12)11(17)10-14(15(18,19)20)8-6-5-7-9-14/h10H,5-9H2,1-4H3.
What are the key properties of 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 322.15 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-[1-(trifluoromethyl)cyclohexyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).