2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate

C32H19Cl4F9N6O6 — CID 158826630

About 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate

2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate (PubChem CID 158826630) has the molecular formula C32H19Cl4F9N6O6 and a molecular weight of 896.33 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate.

Molecular Properties

• Compound Name: 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate
• PubChem CID: 158826630
• Molecular Formula: C32H19Cl4F9N6O6
• Molecular Weight: 896.33 g/mol
• Exact Mass: 894.00
• IUPAC Name: 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate
• SMILES: CC(=O)OCc1nnc(-c2ccc(Cl)c(C(F)(F)F)c2)o1.FC(F)(F)c1cc(-c2nnc(CCl)o2)ccc1Cl.OCc1nnc(-c2ccc(Cl)c(C(F)(F)F)c2)o1
• InChI: InChI=1S/C12H8ClF3N2O3.C10H5Cl2F3N2O.C10H6ClF3N2O2/c1-6(19)20-5-10-17-18-11(21-10)7-2-3-9(13)8(4-7)12(14,15)16;11-4-8-16-17-9(18-8)5-1-2-7(12)6(3-5)10(13,14)15;11-7-2-1-5(3-6(7)10(12,13)14)9-16-15-8(4-17)18-9/h2-4H,5H2,1H3;1-3H,4H2;1-3,17H,4H2
• InChIKey: IWNNXFDWTGDALD-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 163.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.33
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate?

The IUPAC name of 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate (CID 158826630) is 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate.

What is the SMILES notation for 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate?

The canonical SMILES for 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate is CC(=O)OCc1nnc(-c2ccc(Cl)c(C(F)(F)F)c2)o1.FC(F)(F)c1cc(-c2nnc(CCl)o2)ccc1Cl.OCc1nnc(-c2ccc(Cl)c(C(F)(F)F)c2)o1.

What is the InChIKey of 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate?

The InChIKey is IWNNXFDWTGDALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3.C10H5Cl2F3N2O.C10H6ClF3N2O2/c1-6(19)20-5-10-17-18-11(21-10)7-2-3-9(13)8(4-7)12(14,15)16;11-4-8-16-17-9(18-8)5-1-2-7(12)6(3-5)10(13,14)15;11-7-2-1-5(3-6(7)10(12,13)14)9-16-15-8(4-17)18-9/h2-4H,5H2,1H3;1-3H,4H2;1-3,17H,4H2.

What are the key properties of 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate?

2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate has a molecular weight of 896.33 g/mol, XLogP of 10.52, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanol;[5-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl acetate is sourced from PubChem (CID 158826630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).