1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone

C21H14Cl2F4N2O4 — CID 118259707

About 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 118259707) has the molecular formula C21H14Cl2F4N2O4 and a molecular weight of 505.25 g/mol. Its IUPAC name is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone
• PubChem CID: 118259707
• Molecular Formula: C21H14Cl2F4N2O4
• Molecular Weight: 505.25 g/mol
• Exact Mass: 504.03
• IUPAC Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone
• SMILES: CC1(c2cc(Cl)c(F)c(Cl)c2)ON=C(c2ccc3c(c2)COC32CN(C(=O)C(F)(F)F)C2)O1
• InChI: InChI=1S/C21H14Cl2F4N2O4/c1-19(12-5-14(22)16(24)15(23)6-12)32-17(28-33-19)10-2-3-13-11(4-10)7-31-20(13)8-29(9-20)18(30)21(25,26)27/h2-6H,7-9H2,1H3
• InChIKey: QSISFFHDWASSDU-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.25
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone (CID 118259707) is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone is CC1(c2cc(Cl)c(F)c(Cl)c2)ON=C(c2ccc3c(c2)COC32CN(C(=O)C(F)(F)F)C2)O1.

What is the InChIKey of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone?

The InChIKey is QSISFFHDWASSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F4N2O4/c1-19(12-5-14(22)16(24)15(23)6-12)32-17(28-33-19)10-2-3-13-11(4-10)7-31-20(13)8-29(9-20)18(30)21(25,26)27/h2-6H,7-9H2,1H3.

What are the key properties of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone?

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 505.25 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-1,4,2-dioxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118259707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).