[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate

C16H20F6O3S — CID 59480977

IUPAC[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
SMILESCC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)C3(F)F)CC1
InChIInChI=1S/C16H20F6O3S/c1-10-2-4-11(5-3-10)13-6-8-14(9-7-13,12(17)15(13,18)19)25-26(23,24)16(20,21)22/h2,11-12H,3-9H2,1H3
InChIKeyCHGIJYOOUJSRBT-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.89
Rot. Bonds3

About [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate

[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate (PubChem CID 59480977) has the molecular formula C16H20F6O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
PubChem CID59480977
Molecular FormulaC16H20F6O3S
Molecular Weight406.39 g/mol
Exact Mass406.10
IUPAC Name[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
SMILESCC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)C3(F)F)CC1
InChIInChI=1S/C16H20F6O3S/c1-10-2-4-11(5-3-10)13-6-8-14(9-7-13,12(17)15(13,18)19)25-26(23,24)16(20,21)22/h2,11-12H,3-9H2,1H3
InChIKeyCHGIJYOOUJSRBT-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The IUPAC name of [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate (CID 59480977) is [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate is CC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)C3(F)F)CC1.
What is the InChIKey of [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The InChIKey is CHGIJYOOUJSRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O3S/c1-10-2-4-11(5-3-10)13-6-8-14(9-7-13,12(17)15(13,18)19)25-26(23,24)16(20,21)22/h2,11-12H,3-9H2,1H3.
What are the key properties of [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate has a molecular weight of 406.39 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate is sourced from PubChem (CID 59480977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).