[1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite

C20H14Cl3F4NOS — CID 123224564

About [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite

[1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite (PubChem CID 123224564) has the molecular formula C20H14Cl3F4NOS and a molecular weight of 498.76 g/mol. Its IUPAC name is [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite.

Molecular Properties

• Compound Name: [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite
• PubChem CID: 123224564
• Molecular Formula: C20H14Cl3F4NOS
• Molecular Weight: 498.76 g/mol
• Exact Mass: 496.98
• IUPAC Name: [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite
• SMILES: FSC1(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CCC1
• InChI: InChI=1S/C20H14Cl3F4NOS/c21-14-8-13(9-15(22)17(14)23)19(20(24,25)26)10-16(28-29-19)11-2-4-12(5-3-11)18(30-27)6-1-7-18/h2-5,8-9H,1,6-7,10H2
• InChIKey: BSJXGMFQJUZRDV-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 21.59 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.76
LogP ≤ 5	8.23
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-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite?

The IUPAC name of [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite (CID 123224564) is [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite.

What is the SMILES notation for [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite?

The canonical SMILES for [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite is FSC1(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CCC1.

What is the InChIKey of [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite?

The InChIKey is BSJXGMFQJUZRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F4NOS/c21-14-8-13(9-15(22)17(14)23)19(20(24,25)26)10-16(28-29-19)11-2-4-12(5-3-11)18(30-27)6-1-7-18/h2-5,8-9H,1,6-7,10H2.

What are the key properties of [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite?

[1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite has a molecular weight of 498.76 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl] thiohypofluorite is sourced from PubChem (CID 123224564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).