[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

C22H31F5O3S — CID 59481000

IUPAC[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1CCC(C2CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(CC3)C(F)=C4F)CC2)CC1
InChIInChI=1S/C22H31F5O3S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20-10-12-21(13-11-20,19(24)18(20)23)30-31(28,29)22(25,26)27/h14-17H,2-13H2,1H3
InChIKeyFYGZUCRNYYBGBR-UHFFFAOYSA-N
MW470.54 g/mol
LogP6.95
Rot. Bonds4

About [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 59481000) has the molecular formula C22H31F5O3S and a molecular weight of 470.54 g/mol. Its IUPAC name is [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
PubChem CID59481000
Molecular FormulaC22H31F5O3S
Molecular Weight470.54 g/mol
Exact Mass470.19
IUPAC Name[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1CCC(C2CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(CC3)C(F)=C4F)CC2)CC1
InChIInChI=1S/C22H31F5O3S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20-10-12-21(13-11-20,19(24)18(20)23)30-31(28,29)22(25,26)27/h14-17H,2-13H2,1H3
InChIKeyFYGZUCRNYYBGBR-UHFFFAOYSA-N
XLogP6.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 59481000) is [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is CC1CCC(C2CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(CC3)C(F)=C4F)CC2)CC1.
What is the InChIKey of [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The InChIKey is FYGZUCRNYYBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5O3S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20-10-12-21(13-11-20,19(24)18(20)23)30-31(28,29)22(25,26)27/h14-17H,2-13H2,1H3.
What are the key properties of [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 470.54 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 59481000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).