4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide

C23H16BrClF10N2O2 — CID 130237206

About 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide (PubChem CID 130237206) has the molecular formula C23H16BrClF10N2O2 and a molecular weight of 657.73 g/mol. Its IUPAC name is 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237206
• Molecular Formula: C23H16BrClF10N2O2
• Molecular Weight: 657.73 g/mol
• Exact Mass: 655.99
• IUPAC Name: 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide
• SMILES: CN(CC(F)(F)F)C(=O)CNC(=O)c1ccc(/C(F)=C/C(c2ccc(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H16BrClF10N2O2/c1-37(10-21(27,28)29)19(38)9-36-20(39)13-4-2-12(6-15(13)23(33,34)35)18(26)8-14(22(30,31)32)11-3-5-17(25)16(24)7-11/h2-8,14H,9-10H2,1H3,(H,36,39)/b18-8-
• InChIKey: DLKNKNBLXURZLF-LSCVHKIXSA-N
• XLogP: 7.53
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide (CID 130237206) is 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide is CN(CC(F)(F)F)C(=O)CNC(=O)c1ccc(/C(F)=C/C(c2ccc(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is DLKNKNBLXURZLF-LSCVHKIXSA-N. The full InChI is InChI=1S/C23H16BrClF10N2O2/c1-37(10-21(27,28)29)19(38)9-36-20(39)13-4-2-12(6-15(13)23(33,34)35)18(26)8-14(22(30,31)32)11-3-5-17(25)16(24)7-11/h2-8,14H,9-10H2,1H3,(H,36,39)/b18-8-.

What are the key properties of 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide?

4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 657.73 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).