N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C22H16Cl3F8NOS — CID 140800291

About N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 140800291) has the molecular formula C22H16Cl3F8NOS and a molecular weight of 600.79 g/mol. Its IUPAC name is N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 140800291
• Molecular Formula: C22H16Cl3F8NOS
• Molecular Weight: 600.79 g/mol
• Exact Mass: 598.99
• IUPAC Name: N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(NCCSCCF)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H16Cl3F8NOS/c23-16-8-12(9-17(24)19(16)25)14(21(28,29)30)10-18(27)11-1-2-13(15(7-11)22(31,32)33)20(35)34-4-6-36-5-3-26/h1-2,7-10,14H,3-6H2,(H,34,35)
• InChIKey: OWMFZRJEAQRLNC-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	8.75
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-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 140800291) is N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is O=C(NCCSCCF)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is OWMFZRJEAQRLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F8NOS/c23-16-8-12(9-17(24)19(16)25)14(21(28,29)30)10-18(27)11-1-2-13(15(7-11)22(31,32)33)20(35)34-4-6-36-5-3-26/h1-2,7-10,14H,3-6H2,(H,34,35).

What are the key properties of N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 600.79 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-fluoroethylsulfanyl)ethyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140800291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).