1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane

C21H32F6O3 — CID 23405322

About 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane

1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane (PubChem CID 23405322) has the molecular formula C21H32F6O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane.

Molecular Properties

• Compound Name: 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
• PubChem CID: 23405322
• Molecular Formula: C21H32F6O3
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
• SMILES: CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(C)(CC)OC)(C3)C1)C2
• InChI: InChI=1S/C21H32F6O3/c1-5-16(3,28-4)17-8-14-7-15(9-17)11-18(10-14,12-17)19(20(22,23)24,21(25,26)27)30-13-29-6-2/h14-15H,5-13H2,1-4H3
• InChIKey: ISOBKUQADMTGHE-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane?

The IUPAC name of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane (CID 23405322) is 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane.

What is the SMILES notation for 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane?

The canonical SMILES for 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane is CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(C)(CC)OC)(C3)C1)C2.

What is the InChIKey of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane?

The InChIKey is ISOBKUQADMTGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O3/c1-5-16(3,28-4)17-8-14-7-15(9-17)11-18(10-14,12-17)19(20(22,23)24,21(25,26)27)30-13-29-6-2/h14-15H,5-13H2,1-4H3.

What are the key properties of 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane?

1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane has a molecular weight of 446.47 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane is sourced from PubChem (CID 23405322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).