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

C16H11ClF3NO2 — CID 4131723

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3NO2/c17-11-4-3-9(6-10(11)16(18,19)20)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h1-4,6-8,12-13H,5H2
InChIKeyLUNLAEPSLKXIJR-UHFFFAOYSA-N
MW341.72 g/mol
LogP3.67
Rot. Bonds1

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

4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4131723) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4131723
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3NO2/c17-11-4-3-9(6-10(11)16(18,19)20)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h1-4,6-8,12-13H,5H2
InChIKeyLUNLAEPSLKXIJR-UHFFFAOYSA-N
XLogP3.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 53.67
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 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 4131723) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LUNLAEPSLKXIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c17-11-4-3-9(6-10(11)16(18,19)20)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h1-4,6-8,12-13H,5H2.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 341.72 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4131723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).