(5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

C18H23BrF4N2O2 — CID 155325300

About (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

(5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155325300) has the molecular formula C18H23BrF4N2O2 and a molecular weight of 455.29 g/mol. Its IUPAC name is (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

• Compound Name: (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
• PubChem CID: 155325300
• Molecular Formula: C18H23BrF4N2O2
• Molecular Weight: 455.29 g/mol
• Exact Mass: 454.09
• IUPAC Name: (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
• SMILES: CCN(C)/C=N/c1cc(C)c(C(=O)OCCCC(F)(F)C(F)(F)Br)cc1C
• InChI: InChI=1S/C18H23BrF4N2O2/c1-5-25(4)11-24-15-10-12(2)14(9-13(15)3)16(26)27-8-6-7-17(20,21)18(19,22)23/h9-11H,5-8H2,1-4H3/b24-11+
• InChIKey: RBTOFSPHAMCSDD-BHGWPJFGSA-N
• XLogP: 5.47
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.29
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?

The IUPAC name of (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155325300) is (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

What is the SMILES notation for (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?

The canonical SMILES for (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCCCC(F)(F)C(F)(F)Br)cc1C.

What is the InChIKey of (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?

The InChIKey is RBTOFSPHAMCSDD-BHGWPJFGSA-N. The full InChI is InChI=1S/C18H23BrF4N2O2/c1-5-25(4)11-24-15-10-12(2)14(9-13(15)3)16(26)27-8-6-7-17(20,21)18(19,22)23/h9-11H,5-8H2,1-4H3/b24-11+.

What are the key properties of (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?

(5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate has a molecular weight of 455.29 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155325300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).