2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide

C22H20Br2F2N4O4 — CID 159476493

About 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide

2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide (PubChem CID 159476493) has the molecular formula C22H20Br2F2N4O4 and a molecular weight of 602.23 g/mol. Its IUPAC name is 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide.

Molecular Properties

• Compound Name: 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide
• PubChem CID: 159476493
• Molecular Formula: C22H20Br2F2N4O4
• Molecular Weight: 602.23 g/mol
• Exact Mass: 599.98
• IUPAC Name: 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide
• SMILES: Br.Nc1ncco1.O=C(CBr)c1ccc(F)cc1.[H]/N=c1\occn1CC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C11H9FN2O2.C8H6BrFO.C3H4N2O.BrH/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;9-5-8(11)6-1-3-7(10)4-2-6;4-3-5-1-2-6-3;/h1-6,13H,7H2;1-4H,5H2;1-2H,(H2,4,5);1H/b13-11-
• InChIKey: UNSZCVJKRURTPT-GTDSVJRGSA-N
• XLogP: 4.82
• TPSA: 128.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.23
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide?

The IUPAC name of 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide (CID 159476493) is 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide.

What is the SMILES notation for 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide?

The canonical SMILES for 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide is Br.Nc1ncco1.O=C(CBr)c1ccc(F)cc1.[H]/N=c1\occn1CC(=O)c1ccc(F)cc1.

What is the InChIKey of 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide?

The InChIKey is UNSZCVJKRURTPT-GTDSVJRGSA-N. The full InChI is InChI=1S/C11H9FN2O2.C8H6BrFO.C3H4N2O.BrH/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;9-5-8(11)6-1-3-7(10)4-2-6;4-3-5-1-2-6-3;/h1-6,13H,7H2;1-4H,5H2;1-2H,(H2,4,5);1H/b13-11-;;;.

What are the key properties of 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide?

2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide has a molecular weight of 602.23 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-(2-imino-1,3-oxazol-3-yl)ethanone;1,3-oxazol-2-amine;hydrobromide is sourced from PubChem (CID 159476493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).