4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C23H16Cl4F7NO2 — CID 147501964

About 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 147501964) has the molecular formula C23H16Cl4F7NO2 and a molecular weight of 613.18 g/mol. Its IUPAC name is 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 147501964
• Molecular Formula: C23H16Cl4F7NO2
• Molecular Weight: 613.18 g/mol
• Exact Mass: 610.98
• IUPAC Name: 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CN(CC(F)(F)F)C(=O)CCC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H16Cl4F7NO2/c1-35(10-22(29,30)31)20(37)5-4-19(36)13-3-2-11(6-15(13)24)18(28)9-14(23(32,33)34)12-7-16(25)21(27)17(26)8-12/h2-3,6-9,14H,4-5,10H2,1H3/b18-9-
• InChIKey: FHOZDBUNMDLPNJ-NVMNQCDNSA-N
• XLogP: 8.94
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.18
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 147501964) is 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is CN(CC(F)(F)F)C(=O)CCC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is FHOZDBUNMDLPNJ-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H16Cl4F7NO2/c1-35(10-22(29,30)31)20(37)5-4-19(36)13-3-2-11(6-15(13)24)18(28)9-14(23(32,33)34)12-7-16(25)21(27)17(26)8-12/h2-3,6-9,14H,4-5,10H2,1H3/b18-9-.

What are the key properties of 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 613.18 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 147501964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).