4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H14F3NO2 — CID 2873023

IUPAC4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,13-14H,6-7H2
InChIKeyQCKPIKBKCZBMEY-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.41
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2873023) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2873023
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,13-14H,6-7H2
InChIKeyQCKPIKBKCZBMEY-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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Related Compounds

17-Phenyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
CID 3094929
ST4026792
CID 556822
2-(2-ethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2872879
N-(3-Trifluoromethylphenyl)succinimide
CID 203867
(2R,6S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392243
(2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392288
1-(2,5-Dimethylphenyl)-3-[(3,5-dimethylphenyl)methyl]pyrrolidine-2,5-dione
CID 2846955
2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2855106
2-(4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2860972
1-Phenyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865487
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4784508
(2S,6R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11438217

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2873023) is 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is QCKPIKBKCZBMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c18-17(19,20)11-2-1-3-12(8-11)21-15(22)13-9-4-5-10(7-6-9)14(13)16(21)23/h1-5,8-10,13-14H,6-7H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-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 4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2873023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).