2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H14F3NO2 — CID 2895054

IUPAC2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1C1C=CC2C1
InChIInChI=1S/C17H14F3NO2/c1-16-10-6-5-9(7-10)13(16)14(22)21(15(16)23)12-4-2-3-11(8-12)17(18,19)20/h2-6,8-10,13H,7H2,1H3
InChIKeyFHWOFFOJGYKRFW-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.41
Rot. Bonds1

About 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2895054) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2895054
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1C1C=CC2C1
InChIInChI=1S/C17H14F3NO2/c1-16-10-6-5-9(7-10)13(16)14(22)21(15(16)23)12-4-2-3-11(8-12)17(18,19)20/h2-6,8-10,13H,7H2,1H3
InChIKeyFHWOFFOJGYKRFW-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2895054) is 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC12C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1C1C=CC2C1.
What is the InChIKey of 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FHWOFFOJGYKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-16-10-6-5-9(7-10)13(16)14(22)21(15(16)23)12-4-2-3-11(8-12)17(18,19)20/h2-6,8-10,13H,7H2,1H3.
What are the key properties of 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 321.30 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2895054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).