4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide

C22H14Br2F10N2O2 — CID 130237207

About 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 130237207) has the molecular formula C22H14Br2F10N2O2 and a molecular weight of 688.15 g/mol. Its IUPAC name is 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237207
• Molecular Formula: C22H14Br2F10N2O2
• Molecular Weight: 688.15 g/mol
• Exact Mass: 685.93
• IUPAC Name: 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1ccc(/C(F)=C/C(c2ccc(Br)c(Br)c2)C(F)(F)F)cc1C(F)(F)F)NCC(F)(F)F
• InChI: InChI=1S/C22H14Br2F10N2O2/c23-15-4-2-10(6-16(15)24)13(21(29,30)31)7-17(25)11-1-3-12(14(5-11)22(32,33)34)19(38)35-8-18(37)36-9-20(26,27)28/h1-7,13H,8-9H2,(H,35,38)(H,36,37)/b17-7-
• InChIKey: JCNKMZZFEBKAQB-IDUWFGFVSA-N
• XLogP: 7.30
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.15
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide (CID 130237207) is 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide is O=C(CNC(=O)c1ccc(/C(F)=C/C(c2ccc(Br)c(Br)c2)C(F)(F)F)cc1C(F)(F)F)NCC(F)(F)F.

What is the InChIKey of 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is JCNKMZZFEBKAQB-IDUWFGFVSA-N. The full InChI is InChI=1S/C22H14Br2F10N2O2/c23-15-4-2-10(6-16(15)24)13(21(29,30)31)7-17(25)11-1-3-12(14(5-11)22(32,33)34)19(38)35-8-18(37)36-9-20(26,27)28/h1-7,13H,8-9H2,(H,35,38)(H,36,37)/b17-7-.

What are the key properties of 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?

4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 688.15 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).