2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate

C21H31F9O4 — CID 58051919

IUPAC2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H31F9O4/c1-7-15(2,3)14(31)34-16(4,5)11-8-12(17(6,32)19(22,23)24)10-13(9-11)18(33,20(25,26)27)21(28,29)30/h11-13,32-33H,7-10H2,1-6H3
InChIKeyFMXKPPKUSZRIOS-UHFFFAOYSA-N
MW518.46 g/mol
LogP5.95
Rot. Bonds6

About 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate

2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate (PubChem CID 58051919) has the molecular formula C21H31F9O4 and a molecular weight of 518.46 g/mol. Its IUPAC name is 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
PubChem CID58051919
Molecular FormulaC21H31F9O4
Molecular Weight518.46 g/mol
Exact Mass518.21
IUPAC Name2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H31F9O4/c1-7-15(2,3)14(31)34-16(4,5)11-8-12(17(6,32)19(22,23)24)10-13(9-11)18(33,20(25,26)27)21(28,29)30/h11-13,32-33H,7-10H2,1-6H3
InChIKeyFMXKPPKUSZRIOS-UHFFFAOYSA-N
XLogP5.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate with MolForge

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Related Compounds

2-[4-(Heptafluorobutanoyloxy)-4-methylcyclo-hexyl]propan-2-yl heptafluorobutanoate
CID 129751124
[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-methyl-2-(trifluoromethyl)butanoate
CID 20826513
[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
[1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21020813
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21033005
[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-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053306
[1,1,1,9,9,9-Hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21053328
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063595
[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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate (CID 58051919) is 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is FMXKPPKUSZRIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F9O4/c1-7-15(2,3)14(31)34-16(4,5)11-8-12(17(6,32)19(22,23)24)10-13(9-11)18(33,20(25,26)27)21(28,29)30/h11-13,32-33H,7-10H2,1-6H3.
What are the key properties of 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate?
2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 518.46 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 58051919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).