4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C18H13ClF3NO2 — CID 2861637

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H13ClF3NO2/c19-12-4-1-7(18(20,21)22)5-13(12)23-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(23)25/h1-5,8-11,14-15H,6H2
InChIKeyAHRHOXMJGPWESI-UHFFFAOYSA-N
MW367.75 g/mol
LogP3.92
Rot. Bonds1

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 2861637) has the molecular formula C18H13ClF3NO2 and a molecular weight of 367.75 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID2861637
Molecular FormulaC18H13ClF3NO2
Molecular Weight367.75 g/mol
Exact Mass367.06
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H13ClF3NO2/c19-12-4-1-7(18(20,21)22)5-13(12)23-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(23)25/h1-5,8-11,14-15H,6H2
InChIKeyAHRHOXMJGPWESI-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 53.92
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'}

Analyze 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 2861637) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is AHRHOXMJGPWESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO2/c19-12-4-1-7(18(20,21)22)5-13(12)23-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(23)25/h1-5,8-11,14-15H,6H2.
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 367.75 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 2861637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).