4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C16H12F3NO3 — CID 68546428

IUPAC4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1CC2CCC1C1C(=O)N(c3ccc(F)c(F)c3F)C(=O)C21
InChIInChI=1S/C16H12F3NO3/c17-8-3-4-9(14(19)13(8)18)20-15(22)11-6-1-2-7(10(21)5-6)12(11)16(20)23/h3-4,6-7,11-12H,1-2,5H2
InChIKeyURYYIYYPVKMQPS-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.21
Rot. Bonds1

About 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 68546428) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID68546428
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1CC2CCC1C1C(=O)N(c3ccc(F)c(F)c3F)C(=O)C21
InChIInChI=1S/C16H12F3NO3/c17-8-3-4-9(14(19)13(8)18)20-15(22)11-6-1-2-7(10(21)5-6)12(11)16(20)23/h3-4,6-7,11-12H,1-2,5H2
InChIKeyURYYIYYPVKMQPS-UHFFFAOYSA-N
XLogP2.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 68546428) is 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is O=C1CC2CCC1C1C(=O)N(c3ccc(F)c(F)c3F)C(=O)C21.
What is the InChIKey of 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is URYYIYYPVKMQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-8-3-4-9(14(19)13(8)18)20-15(22)11-6-1-2-7(10(21)5-6)12(11)16(20)23/h3-4,6-7,11-12H,1-2,5H2.
What are the key properties of 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 323.27 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 68546428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).