5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline

C21H24ClF3N2O6 — CID 70443253

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline (PubChem CID 70443253) has the molecular formula C21H24ClF3N2O6 and a molecular weight of 492.88 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline.

Molecular Properties

• Compound Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline
• PubChem CID: 70443253
• Molecular Formula: C21H24ClF3N2O6
• Molecular Weight: 492.88 g/mol
• Exact Mass: 492.13
• IUPAC Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline
• SMILES: COCCOCCOCC(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H24ClF3N2O6/c1-14(13-32-10-9-31-8-7-30-2)26-18-12-16(4-5-19(18)27(28)29)33-20-6-3-15(11-17(20)22)21(23,24)25/h3-6,11-12,14,26H,7-10,13H2,1-2H3
• InChIKey: HGGLMCRSYKPCRN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.88
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline?

The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline (CID 70443253) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline.

What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline?

The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline is COCCOCCOCC(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline?

The InChIKey is HGGLMCRSYKPCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O6/c1-14(13-32-10-9-31-8-7-30-2)26-18-12-16(4-5-19(18)27(28)29)33-20-6-3-15(11-17(20)22)21(23,24)25/h3-6,11-12,14,26H,7-10,13H2,1-2H3.

What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline?

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline has a molecular weight of 492.88 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline is sourced from PubChem (CID 70443253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).