2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

C20H24Cl3NO2 — CID 159219100

About 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 159219100) has the molecular formula C20H24Cl3NO2 and a molecular weight of 416.78 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• PubChem CID: 159219100
• Molecular Formula: C20H24Cl3NO2
• Molecular Weight: 416.78 g/mol
• Exact Mass: 415.09
• IUPAC Name: 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
• SMILES: Cc1ccc2c(c1)C13CCCCC1C(C2)N(C(=O)OCC(Cl)(Cl)Cl)CC3
• InChI: InChI=1S/C20H24Cl3NO2/c1-13-5-6-14-11-17-15-4-2-3-7-19(15,16(14)10-13)8-9-24(17)18(25)26-12-20(21,22)23/h5-6,10,15,17H,2-4,7-9,11-12H2,1H3
• InChIKey: KRLKYFBUYBQRTA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.78
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 159219100) is 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is Cc1ccc2c(c1)C13CCCCC1C(C2)N(C(=O)OCC(Cl)(Cl)Cl)CC3.

What is the InChIKey of 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

The InChIKey is KRLKYFBUYBQRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl3NO2/c1-13-5-6-14-11-17-15-4-2-3-7-19(15,16(14)10-13)8-9-24(17)18(25)26-12-20(21,22)23/h5-6,10,15,17H,2-4,7-9,11-12H2,1H3.

What are the key properties of 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?

2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 416.78 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 159219100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).