1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one

C24H16Cl2F7NO2S — CID 142340550

About 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one

1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 142340550) has the molecular formula C24H16Cl2F7NO2S and a molecular weight of 586.36 g/mol. Its IUPAC name is 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 142340550
• Molecular Formula: C24H16Cl2F7NO2S
• Molecular Weight: 586.36 g/mol
• Exact Mass: 585.02
• IUPAC Name: 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one
• SMILES: O=C(CC(F)(F)F)N1CC2(C1)OCc1cc(C3=CSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C24H16Cl2F7NO2S/c25-17-4-15(5-18(26)20(17)27)22(24(31,32)33)6-14(9-37-22)12-1-2-16-13(3-12)8-36-21(16)10-34(11-21)19(35)7-23(28,29)30/h1-5,9H,6-8,10-11H2
• InChIKey: IXUAEGQAIKLCRR-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.36
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one (CID 142340550) is 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CC2(C1)OCc1cc(C3=CSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

What is the InChIKey of 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is IXUAEGQAIKLCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F7NO2S/c25-17-4-15(5-18(26)20(17)27)22(24(31,32)33)6-14(9-37-22)12-1-2-16-13(3-12)8-36-21(16)10-34(11-21)19(35)7-23(28,29)30/h1-5,9H,6-8,10-11H2.

What are the key properties of 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one?

1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 586.36 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(3,5-dichloro-4-fluorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 142340550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).