4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide

C23H20Cl2F7NOS — CID 130237406

About 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide

4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 130237406) has the molecular formula C23H20Cl2F7NOS and a molecular weight of 562.38 g/mol. Its IUPAC name is 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide
• PubChem CID: 130237406
• Molecular Formula: C23H20Cl2F7NOS
• Molecular Weight: 562.38 g/mol
• Exact Mass: 561.05
• IUPAC Name: 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide
• SMILES: CCSCC(C)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H20Cl2F7NOS/c1-3-35-11-12(2)33-21(34)17-5-4-13(8-19(17)23(30,31)32)20(26)10-18(22(27,28)29)14-6-15(24)9-16(25)7-14/h4-10,12,18H,3,11H2,1-2H3,(H,33,34)/b20-10-
• InChIKey: HWLGBRLTZCSMIQ-JMIUGGIZSA-N
• XLogP: 8.54
• TPSA: 29.10 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	562.38
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide (CID 130237406) is 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide is CCSCC(C)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide?

The InChIKey is HWLGBRLTZCSMIQ-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H20Cl2F7NOS/c1-3-35-11-12(2)33-21(34)17-5-4-13(8-19(17)23(30,31)32)20(26)10-18(22(27,28)29)14-6-15(24)9-16(25)7-14/h4-10,12,18H,3,11H2,1-2H3,(H,33,34)/b20-10-.

What are the key properties of 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide?

4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 562.38 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).