tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane

C24H38F12O5 — CID 91179716

About tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane

tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane (PubChem CID 91179716) has the molecular formula C24H38F12O5 and a molecular weight of 634.54 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane.

Molecular Properties

• Compound Name: tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane
• PubChem CID: 91179716
• Molecular Formula: C24H38F12O5
• Molecular Weight: 634.54 g/mol
• Exact Mass: 634.25
• IUPAC Name: tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane
• SMILES: CCCCC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.CCOC(C)OC(CC(C)CC)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H18F6O3.C12H20F6O2/c1-5-6-7-10(11(13,14)15,12(16,17)18)21-8(19)20-9(2,3)4;1-5-8(3)7-10(11(13,14)15,12(16,17)18)20-9(4)19-6-2/h5-7H2,1-4H3;8-9H,5-7H2,1-4H3
• InChIKey: PBEKJKWRWGGHNS-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.54
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane?

The IUPAC name of tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane (CID 91179716) is tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane.

What is the SMILES notation for tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane?

The canonical SMILES for tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane is CCCCC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.CCOC(C)OC(CC(C)CC)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane?

The InChIKey is PBEKJKWRWGGHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O3.C12H20F6O2/c1-5-6-7-10(11(13,14)15,12(16,17)18)21-8(19)20-9(2,3)4;1-5-8(3)7-10(11(13,14)15,12(16,17)18)20-9(4)19-6-2/h5-7H2,1-4H3;8-9H,5-7H2,1-4H3.

What are the key properties of tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane?

tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane has a molecular weight of 634.54 g/mol, XLogP of 9.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate;2-(1-ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane is sourced from PubChem (CID 91179716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).