[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

C24H27F15O4 — CID 21063594

About [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063594) has the molecular formula C24H27F15O4 and a molecular weight of 664.45 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 21063594
• Molecular Formula: C24H27F15O4
• Molecular Weight: 664.45 g/mol
• Exact Mass: 664.17
• IUPAC Name: [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CCC(C)(C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(OCOC)(C(F)(F)F)C(F)(F)F)(C3)C1)C2)C(F)(F)F
• InChI: InChI=1S/C24H27F15O4/c1-4-15(2,20(25,26)27)14(40)43-19(23(34,35)36,24(37,38)39)17-8-12-5-13(9-17)7-16(6-12,10-17)18(21(28,29)30,22(31,32)33)42-11-41-3/h12-13H,4-11H2,1-3H3
• InChIKey: BKNOCTUQZJYBDP-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.45
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 21063594) is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(OCOC)(C(F)(F)F)C(F)(F)F)(C3)C1)C2)C(F)(F)F.

What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is BKNOCTUQZJYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F15O4/c1-4-15(2,20(25,26)27)14(40)43-19(23(34,35)36,24(37,38)39)17-8-12-5-13(9-17)7-16(6-12,10-17)18(21(28,29)30,22(31,32)33)42-11-41-3/h12-13H,4-11H2,1-3H3.

What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 664.45 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).