[2-[[5,6-diethyl-1-(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

C20H24F12O3 — CID 21063581

About [2-[[5,6-diethyl-1-(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-[[5,6-diethyl-1-(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 21063581) has the molecular formula C20H24F12O3 and a molecular weight of 540.39 g/mol. Its IUPAC name is [2-[[5,6-diethyl-1-(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-[[5,6-diethyl-1-(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: 21063581
• Molecular Formula: C20H24F12O3
• Molecular Weight: 540.39 g/mol
• Exact Mass: 540.15
• IUPAC Name: [2-[[5,6-diethyl-1-(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: CCC1C2CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(C(O)(C(F)(F)F)C(F)(F)F)(C2)C1CC
• InChI: InChI=1S/C20H24F12O3/c1-4-12-10-6-11(8-15(17(21,22)23,18(24,25)26)35-9(3)33)14(7-10,13(12)5-2)16(34,19(27,28)29)20(30,31)32/h10-13,34H,4-8H2,1-3H3
• InChIKey: HGYTYAKWZWJXJI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.39
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-[[5,6-diethyl-1-(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-[[5,6-diethyl-1-(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 21063581) is [2-[[5,6-diethyl-1-(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-[[5,6-diethyl-1-(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-[[5,6-diethyl-1-(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 CCC1C2CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(C(O)(C(F)(F)F)C(F)(F)F)(C2)C1CC.

What is the InChIKey of [2-[[5,6-diethyl-1-(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 HGYTYAKWZWJXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O3/c1-4-12-10-6-11(8-15(17(21,22)23,18(24,25)26)35-9(3)33)14(7-10,13(12)5-2)16(34,19(27,28)29)20(30,31)32/h10-13,34H,4-8H2,1-3H3.

What are the key properties of [2-[[5,6-diethyl-1-(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-[[5,6-diethyl-1-(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 540.39 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5,6-diethyl-1-(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 21063581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).