3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline

C34H24BrCl4F6N3O2 — CID 161091904

About 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline

3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline (PubChem CID 161091904) has the molecular formula C34H24BrCl4F6N3O2 and a molecular weight of 842.29 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline.

Molecular Properties

• Compound Name: 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
• PubChem CID: 161091904
• Molecular Formula: C34H24BrCl4F6N3O2
• Molecular Weight: 842.29 g/mol
• Exact Mass: 838.97
• IUPAC Name: 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br.Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N
• InChI: InChI=1S/C17H11BrCl2F3NO.C17H13Cl2F3N2O/c1-9-4-10(2-3-14(9)18)15-8-16(25-24-15,17(21,22)23)11-5-12(19)7-13(20)6-11;1-9-4-10(2-3-14(9)23)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3;2-7H,8,23H2,1H3
• InChIKey: UHHDWIGULPPMAQ-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.29
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline?

The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline (CID 161091904) is 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline.

What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline?

The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br.Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N.

What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline?

The InChIKey is UHHDWIGULPPMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2F3NO.C17H13Cl2F3N2O/c1-9-4-10(2-3-14(9)18)15-8-16(25-24-15,17(21,22)23)11-5-12(19)7-13(20)6-11;1-9-4-10(2-3-14(9)23)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3;2-7H,8,23H2,1H3.

What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline?

3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline has a molecular weight of 842.29 g/mol, XLogP of 12.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline is sourced from PubChem (CID 161091904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).