1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone

C20H13Cl3F6O — CID 130289487

About 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone

1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone (PubChem CID 130289487) has the molecular formula C20H13Cl3F6O and a molecular weight of 489.67 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone
• PubChem CID: 130289487
• Molecular Formula: C20H13Cl3F6O
• Molecular Weight: 489.67 g/mol
• Exact Mass: 487.99
• IUPAC Name: 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(C)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C20H13Cl3F6O/c1-9(30)12-4-3-10(5-14(12)20(27,28)29)17(24)8-13(19(2,25)26)11-6-15(21)18(23)16(22)7-11/h3-8,13H,1-2H3/b17-8-
• InChIKey: RWGKTRADTCIJMD-IUXPMGMMSA-N
• XLogP: 8.62
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone?

The IUPAC name of 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone (CID 130289487) is 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone.

What is the SMILES notation for 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone?

The canonical SMILES for 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone is CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(C)(F)F)cc1C(F)(F)F.

What is the InChIKey of 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone?

The InChIKey is RWGKTRADTCIJMD-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H13Cl3F6O/c1-9(30)12-4-3-10(5-14(12)20(27,28)29)17(24)8-13(19(2,25)26)11-6-15(21)18(23)16(22)7-11/h3-8,13H,1-2H3/b17-8-.

What are the key properties of 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone?

1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone has a molecular weight of 489.67 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]ethanone is sourced from PubChem (CID 130289487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).