[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C18H22F12O3 — CID 21053306

IUPAC[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCCC(C)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H22F12O3/c1-4-8(2)10-5-11(13(32,15(19,20)21)16(22,23)24)7-12(6-10)14(17(25,26)27,18(28,29)30)33-9(3)31/h8,10-12,32H,4-7H2,1-3H3
InChIKeyFBFYDLHONNDVKP-UHFFFAOYSA-N
MW514.35 g/mol
LogP6.35
Rot. Bonds5

About [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21053306) has the molecular formula C18H22F12O3 and a molecular weight of 514.35 g/mol. Its IUPAC name is [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID21053306
Molecular FormulaC18H22F12O3
Molecular Weight514.35 g/mol
Exact Mass514.14
IUPAC Name[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCCC(C)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H22F12O3/c1-4-8(2)10-5-11(13(32,15(19,20)21)16(22,23)24)7-12(6-10)14(17(25,26)27,18(28,29)30)33-9(3)31/h8,10-12,32H,4-7H2,1-3H3
InChIKeyFBFYDLHONNDVKP-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.35
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate with MolForge

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Related Compounds

2-[4-(Heptafluorobutanoyloxy)-4-methylcyclo-hexyl]propan-2-yl heptafluorobutanoate
CID 129751124
2-[4-Methyl-4-(trifluoroacetyloxy)cyclohexyl]-propan-2-yl trifluoroacetate
CID 129751909
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate
CID 20743919
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826483
[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
2-[3-Butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053285
[2-[3-(2-Acetyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butan-2-ylcyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053292
[2-[3-Butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053307
[2-[3-Butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21053338
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-fluoro-2-methylbutanoate
CID 21063600
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] butanoate
CID 23571804
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
CID 57530923

Frequently Asked Questions

What is the IUPAC name of [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21053306) is [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CCC(C)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OC(C)=O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is FBFYDLHONNDVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O3/c1-4-8(2)10-5-11(13(32,15(19,20)21)16(22,23)24)7-12(6-10)14(17(25,26)27,18(28,29)30)33-9(3)31/h8,10-12,32H,4-7H2,1-3H3.
What are the key properties of [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 514.35 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21053306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).