2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C11H14F3NO2 — CID 145332358

IUPAC2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC1=CC2CCC(C1)N2C(=O)OCC(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-7-4-8-2-3-9(5-7)15(8)10(16)17-6-11(12,13)14/h4,8-9H,2-3,5-6H2,1H3
InChIKeyBARDXURKAHPIOK-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.87
Rot. Bonds1

About 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 145332358) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID145332358
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC1=CC2CCC(C1)N2C(=O)OCC(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-7-4-8-2-3-9(5-7)15(8)10(16)17-6-11(12,13)14/h4,8-9H,2-3,5-6H2,1H3
InChIKeyBARDXURKAHPIOK-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate 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 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 145332358) is 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC1=CC2CCC(C1)N2C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is BARDXURKAHPIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-7-4-8-2-3-9(5-7)15(8)10(16)17-6-11(12,13)14/h4,8-9H,2-3,5-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 249.23 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 145332358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).