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

C17H14F3NO2 — CID 2733025

IUPAC8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=CC2CC1C1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C21
InChIInChI=1S/C17H14F3NO2/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)11-4-2-10(3-5-11)17(18,19)20/h2-6,9,12-14H,7H2,1H3
InChIKeyXJDKOJOQGJURFT-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.41
Rot. Bonds1

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

8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2733025) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2733025
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=CC2CC1C1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C21
InChIInChI=1S/C17H14F3NO2/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)11-4-2-10(3-5-11)17(18,19)20/h2-6,9,12-14H,7H2,1H3
InChIKeyXJDKOJOQGJURFT-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'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2733025) is 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=CC2CC1C1C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C21.
What is the InChIKey of 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XJDKOJOQGJURFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)11-4-2-10(3-5-11)17(18,19)20/h2-6,9,12-14H,7H2,1H3.
What are the key properties of 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8-methyl-4-[4-(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 8-methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2733025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).