N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C14H15BrF4N8O — CID 137419586

About N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137419586) has the molecular formula C14H15BrF4N8O and a molecular weight of 467.23 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137419586
• Molecular Formula: C14H15BrF4N8O
• Molecular Weight: 467.23 g/mol
• Exact Mass: 466.05
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCN/C(N)=N/CC(F)(F)F
• InChI: InChI=1S/C14H15BrF4N8O/c15-8-5-7(1-2-9(8)16)25-11(20)10-12(27-28-26-10)22-3-4-23-13(21)24-6-14(17,18)19/h1-2,5H,3-4,6H2,(H2,20,25)(H,22,27)(H3,21,23,24)
• InChIKey: CCNQJDIPYWFWCM-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 139.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.23
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 137419586) is N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCN/C(N)=N/CC(F)(F)F.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is CCNQJDIPYWFWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF4N8O/c15-8-5-7(1-2-9(8)16)25-11(20)10-12(27-28-26-10)22-3-4-23-13(21)24-6-14(17,18)19/h1-2,5H,3-4,6H2,(H2,20,25)(H,22,27)(H3,21,23,24).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 467.23 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137419586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).