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

C14H20F3NO2 — CID 137444289

IUPAC2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)C1=CC2CCC(C1)N2C(=O)OCC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-13(2,3)9-6-10-4-5-11(7-9)18(10)12(19)20-8-14(15,16)17/h6,10-11H,4-5,7-8H2,1-3H3
InChIKeySROYULCFCHFSGC-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.89
Rot. Bonds1

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

2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 137444289) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID137444289
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)C1=CC2CCC(C1)N2C(=O)OCC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-13(2,3)9-6-10-4-5-11(7-9)18(10)12(19)20-8-14(15,16)17/h6,10-11H,4-5,7-8H2,1-3H3
InChIKeySROYULCFCHFSGC-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.89
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-tert-butyl-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-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 137444289) is 2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)C1=CC2CCC(C1)N2C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is SROYULCFCHFSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-13(2,3)9-6-10-4-5-11(7-9)18(10)12(19)20-8-14(15,16)17/h6,10-11H,4-5,7-8H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
2,2,2-trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 3.89, 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-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 137444289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).