2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H28F12O3 — CID 21053311

About 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 21053311) has the molecular formula C20H28F12O3 and a molecular weight of 544.42 g/mol. Its IUPAC name is 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 21053311
• Molecular Formula: C20H28F12O3
• Molecular Weight: 544.42 g/mol
• Exact Mass: 544.18
• IUPAC Name: 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: CCOC(C)OC(C1CC(C(C)CC)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H28F12O3/c1-5-10(3)12-7-13(15(33,17(21,22)23)18(24,25)26)9-14(8-12)16(19(27,28)29,20(30,31)32)35-11(4)34-6-2/h10-14,33H,5-9H2,1-4H3
• InChIKey: GWVRTQWHTJUEOO-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.42
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 21053311) is 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCOC(C)OC(C1CC(C(C)CC)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is GWVRTQWHTJUEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F12O3/c1-5-10(3)12-7-13(15(33,17(21,22)23)18(24,25)26)9-14(8-12)16(19(27,28)29,20(30,31)32)35-11(4)34-6-2/h10-14,33H,5-9H2,1-4H3.

What are the key properties of 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 544.42 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 21053311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).