2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline

C23H15F5N2O — CID 139985783

About 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline

2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline (PubChem CID 139985783) has the molecular formula C23H15F5N2O and a molecular weight of 430.38 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
• PubChem CID: 139985783
• Molecular Formula: C23H15F5N2O
• Molecular Weight: 430.38 g/mol
• Exact Mass: 430.11
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
• SMILES: Fc1c(F)c(F)c(NC(=CC2=NC(c3ccccc3)CO2)c2ccccc2)c(F)c1F
• InChI: InChI=1S/C23H15F5N2O/c24-18-19(25)21(27)23(22(28)20(18)26)30-15(13-7-3-1-4-8-13)11-17-29-16(12-31-17)14-9-5-2-6-10-14/h1-11,16,30H,12H2
• InChIKey: IPVWUTSDPVIUSL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.38
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline (CID 139985783) is 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline is Fc1c(F)c(F)c(NC(=CC2=NC(c3ccccc3)CO2)c2ccccc2)c(F)c1F.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?

The InChIKey is IPVWUTSDPVIUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N2O/c24-18-19(25)21(27)23(22(28)20(18)26)30-15(13-7-3-1-4-8-13)11-17-29-16(12-31-17)14-9-5-2-6-10-14/h1-11,16,30H,12H2.

What are the key properties of 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?

2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline has a molecular weight of 430.38 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline is sourced from PubChem (CID 139985783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).