2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane

C27H22F6O4 — CID 102517668

About 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane

2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane (PubChem CID 102517668) has the molecular formula C27H22F6O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane
• PubChem CID: 102517668
• Molecular Formula: C27H22F6O4
• Molecular Weight: 524.46 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane
• SMILES: FC(F)(F)c1cccc(C(c2ccc(OCC3CO3)cc2)(c2ccc(OCC3CO3)cc2)C(F)(F)F)c1
• InChI: InChI=1S/C27H22F6O4/c28-26(29,30)20-3-1-2-19(12-20)25(27(31,32)33,17-4-8-21(9-5-17)34-13-23-15-36-23)18-6-10-22(11-7-18)35-14-24-16-37-24/h1-12,23-24H,13-16H2
• InChIKey: LKHZMYFUCFMMQU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane (CID 102517668) is 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane is FC(F)(F)c1cccc(C(c2ccc(OCC3CO3)cc2)(c2ccc(OCC3CO3)cc2)C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane?

The InChIKey is LKHZMYFUCFMMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6O4/c28-26(29,30)20-3-1-2-19(12-20)25(27(31,32)33,17-4-8-21(9-5-17)34-13-23-15-36-23)18-6-10-22(11-7-18)35-14-24-16-37-24/h1-12,23-24H,13-16H2.

What are the key properties of 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane?

2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane has a molecular weight of 524.46 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2,2,2-trifluoro-1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 102517668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).