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

C19H22F12O3 — CID 21063582

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

[2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21063582) has the molecular formula C19H22F12O3 and a molecular weight of 526.36 g/mol. Its IUPAC name is [2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

• Compound Name: [2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
• PubChem CID: 21063582
• Molecular Formula: C19H22F12O3
• Molecular Weight: 526.36 g/mol
• Exact Mass: 526.14
• IUPAC Name: [2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
• SMILES: CCC1C(CC)C2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(OC(C)=O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H22F12O3/c1-4-8-9(5-2)11-6-10(8)12(14(33,16(20,21)22)17(23,24)25)13(11)15(18(26,27)28,19(29,30)31)34-7(3)32/h8-13,33H,4-6H2,1-3H3
• InChIKey: LUNIUZLPLKXHSY-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.36
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21063582) is [2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

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

The canonical SMILES for [2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CCC1C(CC)C2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2C(OC(C)=O)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is LUNIUZLPLKXHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F12O3/c1-4-8-9(5-2)11-6-10(8)12(14(33,16(20,21)22)17(23,24)25)13(11)15(18(26,27)28,19(29,30)31)34-7(3)32/h8-13,33H,4-6H2,1-3H3.

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

[2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 526.36 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5,6-diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21063582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).