1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol

C21H16BrClF6O — CID 146716301

About 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol

1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol (PubChem CID 146716301) has the molecular formula C21H16BrClF6O and a molecular weight of 513.70 g/mol. Its IUPAC name is 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol.

Molecular Properties

• Compound Name: 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol
• PubChem CID: 146716301
• Molecular Formula: C21H16BrClF6O
• Molecular Weight: 513.70 g/mol
• Exact Mass: 512.00
• IUPAC Name: 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol
• SMILES: C=C(O)c1ccc(/C(F)=C/C(c2cc(C)c(Br)c(Cl)c2)C(C)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C21H16BrClF6O/c1-10-6-13(8-17(23)19(10)22)15(20(3,25)26)9-18(24)12-4-5-14(11(2)30)16(7-12)21(27,28)29/h4-9,15,30H,2H2,1,3H3/b18-9-
• InChIKey: RDOQMEKZQOASAA-NVMNQCDNSA-N
• XLogP: 8.71
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol?

The IUPAC name of 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol (CID 146716301) is 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol.

What is the SMILES notation for 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol?

The canonical SMILES for 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol is C=C(O)c1ccc(/C(F)=C/C(c2cc(C)c(Br)c(Cl)c2)C(C)(F)F)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol?

The InChIKey is RDOQMEKZQOASAA-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H16BrClF6O/c1-10-6-13(8-17(23)19(10)22)15(20(3,25)26)9-18(24)12-4-5-14(11(2)30)16(7-12)21(27,28)29/h4-9,15,30H,2H2,1,3H3/b18-9-.

What are the key properties of 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol?

1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol has a molecular weight of 513.70 g/mol, XLogP of 8.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-3-(4-bromo-3-chloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]-2-(trifluoromethyl)phenyl]ethenol is sourced from PubChem (CID 146716301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).