[3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

C16H20F4O3S — CID 59481022

IUPAC[3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(C=C2F)CC3)CC1
InChIInChI=1S/C16H20F4O3S/c1-11-2-4-12(5-3-11)15-8-6-14(7-9-15,10-13(15)17)23-24(21,22)16(18,19)20/h2,10,12H,3-9H2,1H3
InChIKeyHIMXUAOTTPREIC-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.77
Rot. Bonds3

About [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

[3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 59481022) has the molecular formula C16H20F4O3S and a molecular weight of 368.39 g/mol. Its IUPAC name is [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
PubChem CID59481022
Molecular FormulaC16H20F4O3S
Molecular Weight368.39 g/mol
Exact Mass368.11
IUPAC Name[3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(C=C2F)CC3)CC1
InChIInChI=1S/C16H20F4O3S/c1-11-2-4-12(5-3-11)15-8-6-14(7-9-15,10-13(15)17)23-24(21,22)16(18,19)20/h2,10,12H,3-9H2,1H3
InChIKeyHIMXUAOTTPREIC-UHFFFAOYSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.77
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'}

Analyze [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 59481022) is [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is CC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(C=C2F)CC3)CC1.
What is the InChIKey of [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The InChIKey is HIMXUAOTTPREIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O3S/c1-11-2-4-12(5-3-11)15-8-6-14(7-9-15,10-13(15)17)23-24(21,22)16(18,19)20/h2,10,12H,3-9H2,1H3.
What are the key properties of [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
[3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 368.39 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 59481022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).