4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid

C18H9Cl2F7O2 — CID 123947113

About 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid

4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 123947113) has the molecular formula C18H9Cl2F7O2 and a molecular weight of 461.16 g/mol. Its IUPAC name is 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 123947113
• Molecular Formula: C18H9Cl2F7O2
• Molecular Weight: 461.16 g/mol
• Exact Mass: 459.99
• IUPAC Name: 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
• SMILES: O=C(O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C18H9Cl2F7O2/c19-13-6-9(7-14(20)15(13)21)11(17(22,23)24)4-2-8-1-3-10(16(28)29)12(5-8)18(25,26)27/h1-7,11H,(H,28,29)
• InChIKey: QPFNQEYVBUGPAD-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.16
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
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 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (CID 123947113) is 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?

The canonical SMILES for 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?

The InChIKey is QPFNQEYVBUGPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F7O2/c19-13-6-9(7-14(20)15(13)21)11(17(22,23)24)4-2-8-1-3-10(16(28)29)12(5-8)18(25,26)27/h1-7,11H,(H,28,29).

What are the key properties of 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?

4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 461.16 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 123947113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).