(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate

C10H12F4O3S — CID 59480938

IUPAC(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate
SMILESCC12CCC(OS(=O)(=O)C(F)(F)F)(C=C1F)CC2
InChIInChI=1S/C10H12F4O3S/c1-8-2-4-9(5-3-8,6-7(8)11)17-18(15,16)10(12,13)14/h6H,2-5H2,1H3
InChIKeyZCQYDZNCLBRPHN-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.04
Rot. Bonds2

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

(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate (PubChem CID 59480938) has the molecular formula C10H12F4O3S and a molecular weight of 288.26 g/mol. Its IUPAC name is (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate
PubChem CID59480938
Molecular FormulaC10H12F4O3S
Molecular Weight288.26 g/mol
Exact Mass288.04
IUPAC Name(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate
SMILESCC12CCC(OS(=O)(=O)C(F)(F)F)(C=C1F)CC2
InChIInChI=1S/C10H12F4O3S/c1-8-2-4-9(5-3-8,6-7(8)11)17-18(15,16)10(12,13)14/h6H,2-5H2,1H3
InChIKeyZCQYDZNCLBRPHN-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.04
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'}

Analyze (3-fluoro-4-methyl-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-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate?
The IUPAC name of (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate (CID 59480938) is (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate?
The canonical SMILES for (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate is CC12CCC(OS(=O)(=O)C(F)(F)F)(C=C1F)CC2.
What is the InChIKey of (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate?
The InChIKey is ZCQYDZNCLBRPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O3S/c1-8-2-4-9(5-3-8,6-7(8)11)17-18(15,16)10(12,13)14/h6H,2-5H2,1H3.
What are the key properties of (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate?
(3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate has a molecular weight of 288.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methyl-1-bicyclo[2.2.2]oct-2-enyl) trifluoromethanesulfonate is sourced from PubChem (CID 59480938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).