[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

C19H14ClF6N3O5 — CID 3957200

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 3957200) has the molecular formula C19H14ClF6N3O5 and a molecular weight of 513.78 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

• Compound Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
• PubChem CID: 3957200
• Molecular Formula: C19H14ClF6N3O5
• Molecular Weight: 513.78 g/mol
• Exact Mass: 513.05
• IUPAC Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
• SMILES: CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C19H14ClF6N3O5/c1-9(27-13-5-3-11(19(24,25)26)7-15(13)29(32)33)17(31)34-8-16(30)28-14-6-10(18(21,22)23)2-4-12(14)20/h2-7,9,27H,8H2,1H3,(H,28,30)
• InChIKey: VNUQCOCQWYGQSL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.78
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?

The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (CID 3957200) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?

The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?

The InChIKey is VNUQCOCQWYGQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF6N3O5/c1-9(27-13-5-3-11(19(24,25)26)7-15(13)29(32)33)17(31)34-8-16(30)28-14-6-10(18(21,22)23)2-4-12(14)20/h2-7,9,27H,8H2,1H3,(H,28,30).

What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 513.78 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 3957200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).