[1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride

C18H14ClF8N3O3 — CID 87691936

About [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride

[1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride (PubChem CID 87691936) has the molecular formula C18H14ClF8N3O3 and a molecular weight of 507.77 g/mol. Its IUPAC name is [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride.

Molecular Properties

• Compound Name: [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride
• PubChem CID: 87691936
• Molecular Formula: C18H14ClF8N3O3
• Molecular Weight: 507.77 g/mol
• Exact Mass: 507.06
• IUPAC Name: [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride
• SMILES: Cl.NC(=O)C(N)(OC(=O)C(N)c1ccc(F)cc1C(F)(F)F)c1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C18H13F8N3O3.ClH/c19-7-1-3-9(11(5-7)17(21,22)23)13(27)14(30)32-16(29,15(28)31)10-4-2-8(20)6-12(10)18(24,25)26;/h1-6,13H,27,29H2,(H2,28,31);1H
• InChIKey: USKHDEWPTMAOBK-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 121.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.77
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride?

The IUPAC name of [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride (CID 87691936) is [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride.

What is the SMILES notation for [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride?

The canonical SMILES for [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride is Cl.NC(=O)C(N)(OC(=O)C(N)c1ccc(F)cc1C(F)(F)F)c1ccc(F)cc1C(F)(F)F.

What is the InChIKey of [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride?

The InChIKey is USKHDEWPTMAOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F8N3O3.ClH/c19-7-1-3-9(11(5-7)17(21,22)23)13(27)14(30)32-16(29,15(28)31)10-4-2-8(20)6-12(10)18(24,25)26;/h1-6,13H,27,29H2,(H2,28,31);1H.

What are the key properties of [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride?

[1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride has a molecular weight of 507.77 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1,2-diamino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetate;hydrochloride is sourced from PubChem (CID 87691936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).