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

C17H18F12O3 — CID 21053299

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

[1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate (PubChem CID 21053299) has the molecular formula C17H18F12O3 and a molecular weight of 498.30 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate.

Molecular Properties

• Compound Name: [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate
• PubChem CID: 21053299
• Molecular Formula: C17H18F12O3
• Molecular Weight: 498.30 g/mol
• Exact Mass: 498.11
• IUPAC Name: [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate
• SMILES: CC(=O)OC(C1C2CC(C(C)C2C)C1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H18F12O3/c1-5-6(2)9-4-8(5)10(12(31,14(18,19)20)15(21,22)23)11(9)13(16(24,25)26,17(27,28)29)32-7(3)30/h5-6,8-11,31H,4H2,1-3H3
• InChIKey: XPMZVMWXQGKJEX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.30
LogP ≤ 5	5.42
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-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate?

The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate (CID 21053299) is [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate.

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

The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate is CC(=O)OC(C1C2CC(C(C)C2C)C1C(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-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate?

The InChIKey is XPMZVMWXQGKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F12O3/c1-5-6(2)9-4-8(5)10(12(31,14(18,19)20)15(21,22)23)11(9)13(16(24,25)26,17(27,28)29)32-7(3)30/h5-6,8-11,31H,4H2,1-3H3.

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

[1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate has a molecular weight of 498.30 g/mol, XLogP of 5.42, 3 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-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yl] acetate is sourced from PubChem (CID 21053299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).