[6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate

C18H22F3NO2 — CID 163218620

IUPAC[6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)c1ccc(C2CCC3(CNC3OC(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C18H22F3NO2/c1-11(2)12-3-5-13(6-4-12)14-7-8-17(9-14)10-22-15(17)24-16(23)18(19,20)21/h3-6,11,14-15,22H,7-10H2,1-2H3
InChIKeyJGBXFNQITMYYGS-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.10
Rot. Bonds3

About [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate

[6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 163218620) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
PubChem CID163218620
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Name[6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)c1ccc(C2CCC3(CNC3OC(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C18H22F3NO2/c1-11(2)12-3-5-13(6-4-12)14-7-8-17(9-14)10-22-15(17)24-16(23)18(19,20)21/h3-6,11,14-15,22H,7-10H2,1-2H3
InChIKeyJGBXFNQITMYYGS-UHFFFAOYSA-N
XLogP4.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate 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 [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate (CID 163218620) is [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate is CC(C)c1ccc(C2CCC3(CNC3OC(=O)C(F)(F)F)C2)cc1.
What is the InChIKey of [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is JGBXFNQITMYYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO2/c1-11(2)12-3-5-13(6-4-12)14-7-8-17(9-14)10-22-15(17)24-16(23)18(19,20)21/h3-6,11,14-15,22H,7-10H2,1-2H3.
What are the key properties of [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate?
[6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 341.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163218620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).