3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine

C28H27F6N5O — CID 143924937

About 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine

3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine (PubChem CID 143924937) has the molecular formula C28H27F6N5O and a molecular weight of 563.55 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine.

Molecular Properties

• Compound Name: 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine
• PubChem CID: 143924937
• Molecular Formula: C28H27F6N5O
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.21
• IUPAC Name: 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine
• SMILES: C/C=C1/N/C(=N/C(C)c2ccccc2)N=C1/C=N/C.CCc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)no1
• InChI: InChI=1S/C15H18N4.C13H9F6NO/c1-4-13-14(10-16-3)19-15(18-13)17-11(2)12-8-6-5-7-9-12;1-2-8-6-11(20-21-8)9-4-3-7(12(14,15)16)5-10(9)13(17,18)19/h4-11H,1-3H3,(H,17,18);3-6H,2H2,1H3/b13-4+,16-10+
• InChIKey: JGVPWMOEVMJDRO-DTTWHQLSSA-N
• XLogP: 7.69
• TPSA: 75.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine?

The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine (CID 143924937) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine.

What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine?

The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine is C/C=C1/N/C(=N/C(C)c2ccccc2)N=C1/C=N/C.CCc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)no1.

What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine?

The InChIKey is JGVPWMOEVMJDRO-DTTWHQLSSA-N. The full InChI is InChI=1S/C15H18N4.C13H9F6NO/c1-4-13-14(10-16-3)19-15(18-13)17-11(2)12-8-6-5-7-9-12;1-2-8-6-11(20-21-8)9-4-3-7(12(14,15)16)5-10(9)13(17,18)19/h4-11H,1-3H3,(H,17,18);3-6H,2H2,1H3/b13-4+,16-10+;.

What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine?

3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine has a molecular weight of 563.55 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis(trifluoromethyl)phenyl]-5-ethyl-1,2-oxazole;(5E)-5-ethylidene-4-(methyliminomethyl)-N-(1-phenylethyl)imidazol-2-imine is sourced from PubChem (CID 143924937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).