methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate

C19H13BrCl2F3NO3 — CID 123709444

About methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate

methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate (PubChem CID 123709444) has the molecular formula C19H13BrCl2F3NO3 and a molecular weight of 511.12 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate
• PubChem CID: 123709444
• Molecular Formula: C19H13BrCl2F3NO3
• Molecular Weight: 511.12 g/mol
• Exact Mass: 508.94
• IUPAC Name: methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate
• SMILES: COC(=O)c1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1CBr
• InChI: InChI=1S/C19H13BrCl2F3NO3/c1-28-17(27)15-4-10(2-3-11(15)9-20)16-8-18(29-26-16,19(23,24)25)12-5-13(21)7-14(22)6-12/h2-8,26H,9H2,1H3
• InChIKey: NURWSZSFSPPQRN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.12
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate?

The IUPAC name of methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate (CID 123709444) is methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate.

What is the SMILES notation for methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate?

The canonical SMILES for methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate is COC(=O)c1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1CBr.

What is the InChIKey of methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate?

The InChIKey is NURWSZSFSPPQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrCl2F3NO3/c1-28-17(27)15-4-10(2-3-11(15)9-20)16-8-18(29-26-16,19(23,24)25)12-5-13(21)7-14(22)6-12/h2-8,26H,9H2,1H3.

What are the key properties of methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate?

methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate has a molecular weight of 511.12 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 123709444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).