tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate

C27H29BrClF3N4O4 — CID 158999999

About tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate

tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 158999999) has the molecular formula C27H29BrClF3N4O4 and a molecular weight of 645.90 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate
• PubChem CID: 158999999
• Molecular Formula: C27H29BrClF3N4O4
• Molecular Weight: 645.90 g/mol
• Exact Mass: 644.10
• IUPAC Name: tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(Cc2nc(NCc3ccc(OCCCBr)c(Cl)c3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H29BrClF3N4O4/c1-26(2,3)40-23(37)19-8-5-17(6-9-19)14-22-34-24(36-25(35-22)39-16-27(30,31)32)33-15-18-7-10-21(20(29)13-18)38-12-4-11-28/h5-10,13H,4,11-12,14-16H2,1-3H3,(H,33,34,35,36)
• InChIKey: MKKYZJLXZFGXEW-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.90
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate?

The IUPAC name of tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate (CID 158999999) is tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate.

What is the SMILES notation for tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate?

The canonical SMILES for tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(Cc2nc(NCc3ccc(OCCCBr)c(Cl)c3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate?

The InChIKey is MKKYZJLXZFGXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrClF3N4O4/c1-26(2,3)40-23(37)19-8-5-17(6-9-19)14-22-34-24(36-25(35-22)39-16-27(30,31)32)33-15-18-7-10-21(20(29)13-18)38-12-4-11-28/h5-10,13H,4,11-12,14-16H2,1-3H3,(H,33,34,35,36).

What are the key properties of tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate?

tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 645.90 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 158999999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).