[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane

C28H26F6NOP — CID 165095216

About [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane

[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane (PubChem CID 165095216) has the molecular formula C28H26F6NOP and a molecular weight of 537.48 g/mol. Its IUPAC name is [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane.

Molecular Properties

• Compound Name: [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane
• PubChem CID: 165095216
• Molecular Formula: C28H26F6NOP
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.17
• IUPAC Name: [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane
• SMILES: Cc1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2C2=NC(C(C)(C)C)CO2)cc1
• InChI: InChI=1S/C28H26F6NOP/c1-17-5-10-20(11-6-17)37(21-12-7-18(8-13-21)27(29,30)31)23-14-9-19(28(32,33)34)15-22(23)25-35-24(16-36-25)26(2,3)4/h5-15,24H,16H2,1-4H3
• InChIKey: PIPPYVWREZGCNT-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane?

The IUPAC name of [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane (CID 165095216) is [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane.

What is the SMILES notation for [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane?

The canonical SMILES for [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane is Cc1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2C2=NC(C(C)(C)C)CO2)cc1.

What is the InChIKey of [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane?

The InChIKey is PIPPYVWREZGCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6NOP/c1-17-5-10-20(11-6-17)37(21-12-7-18(8-13-21)27(29,30)31)23-14-9-19(28(32,33)34)15-22(23)25-35-24(16-36-25)26(2,3)4/h5-15,24H,16H2,1-4H3.

What are the key properties of [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane?

[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane has a molecular weight of 537.48 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 165095216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).