1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone

C21H17Cl2F5O — CID 163546142

About 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone

1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone (PubChem CID 163546142) has the molecular formula C21H17Cl2F5O and a molecular weight of 451.26 g/mol. Its IUPAC name is 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
• PubChem CID: 163546142
• Molecular Formula: C21H17Cl2F5O
• Molecular Weight: 451.26 g/mol
• Exact Mass: 450.06
• IUPAC Name: 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
• SMILES: CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(C)(C)F
• InChI: InChI=1S/C21H17Cl2F5O/c1-11(29)14-6-4-12(8-16(14)20(2,3)25)5-7-15(21(26,27)28)13-9-17(22)19(24)18(23)10-13/h4-10,15H,1-3H3/b7-5+
• InChIKey: FFEJVUGKINXLJA-FNORWQNLSA-N
• XLogP: 7.90
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.26
LogP ≤ 5	7.90
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-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone?

The IUPAC name of 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone (CID 163546142) is 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone.

What is the SMILES notation for 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone?

The canonical SMILES for 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone is CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(C)(C)F.

What is the InChIKey of 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone?

The InChIKey is FFEJVUGKINXLJA-FNORWQNLSA-N. The full InChI is InChI=1S/C21H17Cl2F5O/c1-11(29)14-6-4-12(8-16(14)20(2,3)25)5-7-15(21(26,27)28)13-9-17(22)19(24)18(23)10-13/h4-10,15H,1-3H3/b7-5+.

What are the key properties of 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone?

1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone has a molecular weight of 451.26 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 163546142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).