[1,1,1,3,3,3-hexafluoro-2-[[1-(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 21053298

IUPAC[1,1,1,3,3,3-hexafluoro-2-[[1-(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
SMILESCC(=O)OC(CC1CC2CC1(C(O)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F12O3/c1-7-8(2)12(14(32,17(25,26)27)18(28,29)30)5-10(7)4-11(12)6-13(15(19,20)21,16(22,23)24)33-9(3)31/h7-8,10-11,32H,4-6H2,1-3H3
InChIKeyRAOFEJFFLAKHAZ-UHFFFAOYSA-N
MW512.33 g/mol
LogP5.96
Rot. Bonds4

About [1,1,1,3,3,3-hexafluoro-2-[[1-(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-[[1-(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 21053298) 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-[[1-(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-[[1-(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 CID21053298
Molecular FormulaC18H20F12O3
Molecular Weight512.33 g/mol
Exact Mass512.12
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[[1-(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
SMILESCC(=O)OC(CC1CC2CC1(C(O)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F12O3/c1-7-8(2)12(14(32,17(25,26)27)18(28,29)30)5-10(7)4-11(12)6-13(15(19,20)21,16(22,23)24)33-9(3)31/h7-8,10-11,32H,4-6H2,1-3H3
InChIKeyRAOFEJFFLAKHAZ-UHFFFAOYSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1,1,1,3,3,3-hexafluoro-2-[[1-(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 with MolForge

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Launch Full Analysis

Related Compounds

[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826538
[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 21041939
[2-[[3-[2-Acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5,6-dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053293
[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
[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
2-[2,3-Dimethyl-6-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053309
1-(1,1,1,3,3,3-Hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 21053313
1,1,1,3,3,3-Hexafluoro-2-[[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
CID 21053316
[6-Hydroxy-10,11-dimethyl-4,6-bis(trifluoromethyl)-4-tricyclo[7.2.1.02,8]dodecanyl] acetate
CID 21053331
[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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[1-(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-[[1-(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 21053298) is [1,1,1,3,3,3-hexafluoro-2-[[1-(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-[[1-(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-[[1-(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(CC1CC2CC1(C(O)(C(F)(F)F)C(F)(F)F)C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[[1-(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 RAOFEJFFLAKHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F12O3/c1-7-8(2)12(14(32,17(25,26)27)18(28,29)30)5-10(7)4-11(12)6-13(15(19,20)21,16(22,23)24)33-9(3)31/h7-8,10-11,32H,4-6H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[[1-(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-[[1-(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 5.96, 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-[[1-(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 21053298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).