1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide

C33H48BrF3N2O2 — CID 142181465

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide (PubChem CID 142181465) has the molecular formula C33H48BrF3N2O2 and a molecular weight of 641.66 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide
• PubChem CID: 142181465
• Molecular Formula: C33H48BrF3N2O2
• Molecular Weight: 641.66 g/mol
• Exact Mass: 640.29
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide
• SMILES: Br.CCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/CC(F)(F)F)C1C.Cc1ccccc1
• InChI: InChI=1S/C26H39F3N2O2.C7H8.BrH/c1-9-10-17-13-31(23(16(17)2)30-15-26(27,28)29)14-21(32)18-11-19(24(3,4)5)22(33)20(12-18)25(6,7)8;1-7-5-3-2-4-6-7;/h11-12,16-17,33H,9-10,13-15H2,1-8H3;2-6H,1H3;1H/b30-23+;;/t16?,17-;;/m0../s1
• InChIKey: COBXKQKRTXRBHL-HVDAQWDGSA-N
• XLogP: 9.07
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide (CID 142181465) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide.

What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide?

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide is Br.CCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/CC(F)(F)F)C1C.Cc1ccccc1.

What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide?

The InChIKey is COBXKQKRTXRBHL-HVDAQWDGSA-N. The full InChI is InChI=1S/C26H39F3N2O2.C7H8.BrH/c1-9-10-17-13-31(23(16(17)2)30-15-26(27,28)29)14-21(32)18-11-19(24(3,4)5)22(33)20(12-18)25(6,7)8;1-7-5-3-2-4-6-7;/h11-12,16-17,33H,9-10,13-15H2,1-8H3;2-6H,1H3;1H/b30-23+;;/t16?,17-;;/m0../s1.

What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide?

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide has a molecular weight of 641.66 g/mol, XLogP of 9.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(4R)-3-methyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]ethanone;toluene;hydrobromide is sourced from PubChem (CID 142181465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).