4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C12H8ClFIN5O3 — CID 143496412

About 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 143496412) has the molecular formula C12H8ClFIN5O3 and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• PubChem CID: 143496412
• Molecular Formula: C12H8ClFIN5O3
• Molecular Weight: 451.58 g/mol
• Exact Mass: 450.93
• IUPAC Name: 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• SMILES: O=c1onc(-c2nonc2CCNI)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C12H8ClFIN5O3/c13-7-5-6(1-2-8(7)14)20-11(19-22-12(20)21)10-9(3-4-16-15)17-23-18-10/h1-2,5,16H,3-4H2
• InChIKey: RSQDRFVIRJDPDS-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 143496412) is 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2CCNI)n1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The InChIKey is RSQDRFVIRJDPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFIN5O3/c13-7-5-6(1-2-8(7)14)20-11(19-22-12(20)21)10-9(3-4-16-15)17-23-18-10/h1-2,5,16H,3-4H2.

What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 451.58 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluorophenyl)-3-[4-[2-(iodoamino)ethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143496412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).