N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide

C22H15BrCl3F6NO2 — CID 153262905

About N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide

N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide (PubChem CID 153262905) has the molecular formula C22H15BrCl3F6NO2 and a molecular weight of 625.62 g/mol. Its IUPAC name is N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide
• PubChem CID: 153262905
• Molecular Formula: C22H15BrCl3F6NO2
• Molecular Weight: 625.62 g/mol
• Exact Mass: 622.93
• IUPAC Name: N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide
• SMILES: O=C(CCCNC(=O)C(F)(F)F)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C22H15BrCl3F6NO2/c23-15-8-11(3-5-13(15)18(34)2-1-7-33-20(35)22(30,31)32)4-6-14(21(27,28)29)12-9-16(24)19(26)17(25)10-12/h3-6,8-10,14H,1-2,7H2,(H,33,35)/b6-4+
• InChIKey: WVPDMSAGBJAJLS-GQCTYLIASA-N
• XLogP: 8.41
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.62
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide (CID 153262905) is N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide is O=C(CCCNC(=O)C(F)(F)F)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide?

The InChIKey is WVPDMSAGBJAJLS-GQCTYLIASA-N. The full InChI is InChI=1S/C22H15BrCl3F6NO2/c23-15-8-11(3-5-13(15)18(34)2-1-7-33-20(35)22(30,31)32)4-6-14(21(27,28)29)12-9-16(24)19(26)17(25)10-12/h3-6,8-10,14H,1-2,7H2,(H,33,35)/b6-4+.

What are the key properties of N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide?

N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide has a molecular weight of 625.62 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 153262905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).