ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate

C19H14ClF7N2O3 — CID 579419

About ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate

ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate (PubChem CID 579419) has the molecular formula C19H14ClF7N2O3 and a molecular weight of 486.77 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
• PubChem CID: 579419
• Molecular Formula: C19H14ClF7N2O3
• Molecular Weight: 486.77 g/mol
• Exact Mass: 486.06
• IUPAC Name: ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
• SMILES: CCOC(=O)C(NC(=O)c1ccccc1F)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H14ClF7N2O3/c1-2-32-16(31)17(19(25,26)27,29-15(30)11-5-3-4-6-13(11)21)28-14-8-7-10(20)9-12(14)18(22,23)24/h3-9,28H,2H2,1H3,(H,29,30)
• InChIKey: CZBFFNBFQORDDJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate?

The IUPAC name of ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate (CID 579419) is ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate.

What is the SMILES notation for ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate?

The canonical SMILES for ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate is CCOC(=O)C(NC(=O)c1ccccc1F)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F.

What is the InChIKey of ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate?

The InChIKey is CZBFFNBFQORDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF7N2O3/c1-2-32-16(31)17(19(25,26)27,29-15(30)11-5-3-4-6-13(11)21)28-14-8-7-10(20)9-12(14)18(22,23)24/h3-9,28H,2H2,1H3,(H,29,30).

What are the key properties of ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate?

ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate has a molecular weight of 486.77 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 579419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).