ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate

C35H33Br2F8N3O6 — CID 88944621

About ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate

ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate (PubChem CID 88944621) has the molecular formula C35H33Br2F8N3O6 and a molecular weight of 903.46 g/mol. Its IUPAC name is ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate
• PubChem CID: 88944621
• Molecular Formula: C35H33Br2F8N3O6
• Molecular Weight: 903.46 g/mol
• Exact Mass: 901.06
• IUPAC Name: ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate
• SMILES: CC(C)(C)OC(=O)C(CN(C(=O)c1cccc(N)c1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)c1F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H33Br2F8N3O6/c1-31(2,3)53-29(51)21(30(52)54-32(4,5)6)16-48(28(50)17-9-7-10-19(46)13-17)24-12-8-11-20(25(24)38)27(49)47-26-22(36)14-18(15-23(26)37)33(39,34(40,41)42)35(43,44)45/h7-15,21H,16,46H2,1-6H3,(H,47,49)
• InChIKey: YPHPVLYQACARCT-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.46
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate?

The IUPAC name of ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate (CID 88944621) is ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate.

What is the SMILES notation for ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate?

The canonical SMILES for ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate is CC(C)(C)OC(=O)C(CN(C(=O)c1cccc(N)c1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)c1F)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate?

The InChIKey is YPHPVLYQACARCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Br2F8N3O6/c1-31(2,3)53-29(51)21(30(52)54-32(4,5)6)16-48(28(50)17-9-7-10-19(46)13-17)24-12-8-11-20(25(24)38)27(49)47-26-22(36)14-18(15-23(26)37)33(39,34(40,41)42)35(43,44)45/h7-15,21H,16,46H2,1-6H3,(H,47,49).

What are the key properties of ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate?

ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate has a molecular weight of 903.46 g/mol, XLogP of 9.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[N-(3-aminobenzoyl)-3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoroanilino]methyl]propanedioate is sourced from PubChem (CID 88944621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).