[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C26H28F18O5 — CID 21063569

About [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21063569) has the molecular formula C26H28F18O5 and a molecular weight of 762.47 g/mol. Its IUPAC name is [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

• Compound Name: [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
• PubChem CID: 21063569
• Molecular Formula: C26H28F18O5
• Molecular Weight: 762.47 g/mol
• Exact Mass: 762.16
• IUPAC Name: [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
• SMILES: CCC1C(CC)C2C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C1C2C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H28F18O5/c1-5-11-12(6-2)16-14(8-19(23(33,34)35,24(36,37)38)49-10(4)46)13(7-18(21(27,28)29,22(30,31)32)48-9(3)45)15(11)17(16)20(47,25(39,40)41)26(42,43)44/h11-17,47H,5-8H2,1-4H3
• InChIKey: RRKXGOAUPVLIBF-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.47
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?

The IUPAC name of [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21063569) is [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

What is the SMILES notation for [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?

The canonical SMILES for [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CCC1C(CC)C2C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C1C2C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?

The InChIKey is RRKXGOAUPVLIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F18O5/c1-5-11-12(6-2)16-14(8-19(23(33,34)35,24(36,37)38)49-10(4)46)13(7-18(21(27,28)29,22(30,31)32)48-9(3)45)15(11)17(16)20(47,25(39,40)41)26(42,43)44/h11-17,47H,5-8H2,1-4H3.

What are the key properties of [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?

[2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 762.47 g/mol, XLogP of 8.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21063569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).