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

C28H23F9NOP — CID 44543553

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

[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane (PubChem CID 44543553) has the molecular formula C28H23F9NOP and a molecular weight of 591.45 g/mol. Its IUPAC name is [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane.

Molecular Properties

• Compound Name: [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
• PubChem CID: 44543553
• Molecular Formula: C28H23F9NOP
• Molecular Weight: 591.45 g/mol
• Exact Mass: 591.14
• IUPAC Name: [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
• SMILES: CC(C)(C)[C@H]1COC(c2cc(C(F)(F)F)ccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)=N1
• InChI: InChI=1S/C28H23F9NOP/c1-25(2,3)23-15-39-24(38-23)21-14-18(28(35,36)37)8-13-22(21)40(19-9-4-16(5-10-19)26(29,30)31)20-11-6-17(7-12-20)27(32,33)34/h4-14,23H,15H2,1-3H3/t23-/m1/s1
• InChIKey: FIQFFQBQQIDYQG-HSZRJFAPSA-N
• XLogP: 7.69
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.45
LogP ≤ 5	7.69
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-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?

The IUPAC name of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane (CID 44543553) is [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane.

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

The canonical SMILES for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane is CC(C)(C)[C@H]1COC(c2cc(C(F)(F)F)ccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)=N1.

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

The InChIKey is FIQFFQBQQIDYQG-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H23F9NOP/c1-25(2,3)23-15-39-24(38-23)21-14-18(28(35,36)37)8-13-22(21)40(19-9-4-16(5-10-19)26(29,30)31)20-11-6-17(7-12-20)27(32,33)34/h4-14,23H,15H2,1-3H3/t23-/m1/s1.

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

[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane has a molecular weight of 591.45 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 44543553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).