(2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate

C16H9F6IN2O4 — CID 141148932

About (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate

(2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate (PubChem CID 141148932) has the molecular formula C16H9F6IN2O4 and a molecular weight of 534.15 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate
• PubChem CID: 141148932
• Molecular Formula: C16H9F6IN2O4
• Molecular Weight: 534.15 g/mol
• Exact Mass: 533.95
• IUPAC Name: (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate
• SMILES: NCc1cc(C(=O)OOC(=O)C(F)(F)F)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C16H9F6IN2O4/c17-9-4-7(23)1-2-10(9)25-13-8(3-6(5-24)11(18)12(13)19)14(26)28-29-15(27)16(20,21)22/h1-4,25H,5,24H2
• InChIKey: VRJAMSPVQPHGNY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.15
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate (CID 141148932) is (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate is NCc1cc(C(=O)OOC(=O)C(F)(F)F)c(Nc2ccc(I)cc2F)c(F)c1F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate?

The InChIKey is VRJAMSPVQPHGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6IN2O4/c17-9-4-7(23)1-2-10(9)25-13-8(3-6(5-24)11(18)12(13)19)14(26)28-29-15(27)16(20,21)22/h1-4,25H,5,24H2.

What are the key properties of (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate?

(2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate has a molecular weight of 534.15 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 5-(aminomethyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzenecarboperoxoate is sourced from PubChem (CID 141148932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).