[1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate

C18H20F12O3 — CID 21053302

About [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate

[1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate (PubChem CID 21053302) has the molecular formula C18H20F12O3 and a molecular weight of 512.33 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate.

Molecular Properties

• Compound Name: [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate
• PubChem CID: 21053302
• Molecular Formula: C18H20F12O3
• Molecular Weight: 512.33 g/mol
• Exact Mass: 512.12
• IUPAC Name: [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate
• SMILES: CC(=O)OC(CC1CC2C(C)C(C)C1C2C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H20F12O3/c1-6-7(2)11-9(5-13(15(19,20)21,16(22,23)24)33-8(3)31)4-10(6)12(11)14(32,17(25,26)27)18(28,29)30/h6-7,9-12,32H,4-5H2,1-3H3
• InChIKey: VLJDOPUXIRDXSL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.33
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate?

The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate (CID 21053302) is [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate.

What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate?

The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate is CC(=O)OC(CC1CC2C(C)C(C)C1C2C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate?

The InChIKey is VLJDOPUXIRDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F12O3/c1-6-7(2)11-9(5-13(15(19,20)21,16(22,23)24)33-8(3)31)4-10(6)12(11)14(32,17(25,26)27)18(28,29)30/h6-7,9-12,32H,4-5H2,1-3H3.

What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate?

[1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate has a molecular weight of 512.33 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3,3-hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate is sourced from PubChem (CID 21053302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).