[1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C23H28F12O6 — CID 166910322

About [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

[1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 166910322) has the molecular formula C23H28F12O6 and a molecular weight of 628.45 g/mol. Its IUPAC name is [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

• Compound Name: [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
• PubChem CID: 166910322
• Molecular Formula: C23H28F12O6
• Molecular Weight: 628.45 g/mol
• Exact Mass: 628.17
• IUPAC Name: [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
• SMILES: CCC1(OC(=O)C(OCCC2(OC(=O)C(O)(C(F)(F)F)C(F)(F)F)CCCCC2)(C(F)(F)F)C(F)(F)F)CCCC1
• InChI: InChI=1S/C23H28F12O6/c1-2-16(8-6-7-9-16)41-15(37)19(22(30,31)32,23(33,34)35)39-13-12-17(10-4-3-5-11-17)40-14(36)18(38,20(24,25)26)21(27,28)29/h38H,2-13H2,1H3
• InChIKey: DQWXTJHXNPJNGU-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.45
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?

The IUPAC name of [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 166910322) is [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

What is the SMILES notation for [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?

The canonical SMILES for [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CCC1(OC(=O)C(OCCC2(OC(=O)C(O)(C(F)(F)F)C(F)(F)F)CCCCC2)(C(F)(F)F)C(F)(F)F)CCCC1.

What is the InChIKey of [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?

The InChIKey is DQWXTJHXNPJNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F12O6/c1-2-16(8-6-7-9-16)41-15(37)19(22(30,31)32,23(33,34)35)39-13-12-17(10-4-3-5-11-17)40-14(36)18(38,20(24,25)26)21(27,28)29/h38H,2-13H2,1H3.

What are the key properties of [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?

[1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 628.45 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethyl]cyclohexyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 166910322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).