N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide

C23H30BrF3N4O2 — CID 134554269

About N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide

N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 134554269) has the molecular formula C23H30BrF3N4O2 and a molecular weight of 531.42 g/mol. Its IUPAC name is N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 134554269
• Molecular Formula: C23H30BrF3N4O2
• Molecular Weight: 531.42 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide
• SMILES: [H]/N=C(\C)c1ccc(OCCCn2ccn(CCCCCCCBr)/c2=N\C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C23H30BrF3N4O2/c1-18(28)19-8-10-20(11-9-19)33-17-7-14-31-16-15-30(13-6-4-2-3-5-12-24)22(31)29-21(32)23(25,26)27/h8-11,15-16,28H,2-7,12-14,17H2,1H3/b28-18+,29-22+
• InChIKey: PTMZXEXPWNWBLF-FKVUNZJOSA-N
• XLogP: 5.48
• TPSA: 72.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.42
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide (CID 134554269) is N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide is [H]/N=C(\C)c1ccc(OCCCn2ccn(CCCCCCCBr)/c2=N\C(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide?

The InChIKey is PTMZXEXPWNWBLF-FKVUNZJOSA-N. The full InChI is InChI=1S/C23H30BrF3N4O2/c1-18(28)19-8-10-20(11-9-19)33-17-7-14-31-16-15-30(13-6-4-2-3-5-12-24)22(31)29-21(32)23(25,26)27/h8-11,15-16,28H,2-7,12-14,17H2,1H3/b28-18+,29-22+.

What are the key properties of N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide?

N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 531.42 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(7-bromoheptyl)-3-[3-(4-ethanimidoylphenoxy)propyl]imidazol-2-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134554269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).