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

C17H13F3N2O2 — CID 3940598

IUPAC4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)12-3-1-2-9(6-12)8-21-22-15(23)13-10-4-5-11(7-10)14(13)16(22)24/h1-6,8,10-11,13-14H,7H2
InChIKeyXORAUGIPTXNRHM-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.85
Rot. Bonds2

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

4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3940598) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3940598
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)12-3-1-2-9(6-12)8-21-22-15(23)13-10-4-5-11(7-10)14(13)16(22)24/h1-6,8,10-11,13-14H,7H2
InChIKeyXORAUGIPTXNRHM-UHFFFAOYSA-N
XLogP2.85
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3940598) is 4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XORAUGIPTXNRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c18-17(19,20)12-3-1-2-9(6-12)8-21-22-15(23)13-10-4-5-11(7-10)14(13)16(22)24/h1-6,8,10-11,13-14H,7H2.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 334.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3940598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).