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

C20H12Cl2F6O2 — CID 130236643

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

4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 130236643) has the molecular formula C20H12Cl2F6O2 and a molecular weight of 469.21 g/mol. Its IUPAC name is 4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 130236643
• Molecular Formula: C20H12Cl2F6O2
• Molecular Weight: 469.21 g/mol
• Exact Mass: 468.01
• IUPAC Name: 4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
• SMILES: C=Cc1cc(C(/C=C/c2ccc(C(=O)O)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl
• InChI: InChI=1S/C20H12Cl2F6O2/c1-2-11-8-12(9-16(21)17(11)22)14(19(23,24)25)6-4-10-3-5-13(18(29)30)15(7-10)20(26,27)28/h2-9,14H,1H2,(H,29,30)/b6-4+
• InChIKey: JQTZCHFWUDMCBD-GQCTYLIASA-N
• XLogP: 7.71
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.21
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (CID 130236643) is 4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.

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

The canonical SMILES for 4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is C=Cc1cc(C(/C=C/c2ccc(C(=O)O)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl.

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

The InChIKey is JQTZCHFWUDMCBD-GQCTYLIASA-N. The full InChI is InChI=1S/C20H12Cl2F6O2/c1-2-11-8-12(9-16(21)17(11)22)14(19(23,24)25)6-4-10-3-5-13(18(29)30)15(7-10)20(26,27)28/h2-9,14H,1H2,(H,29,30)/b6-4+.

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

4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 469.21 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 130236643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).