[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C31H33F21O5 — CID 91496896

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H19F15O4.C13H14F6O/c1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19/h7-9,35-36H,3-6H2,1-2H3;4-8,20H,3H2,1-2H3
InChIKeyGJGFGBBSGLZQRE-UHFFFAOYSA-N
MW884.56 g/mol
LogP10.52
Rot. Bonds8

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 91496896) has the molecular formula C31H33F21O5 and a molecular weight of 884.56 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID91496896
Molecular FormulaC31H33F21O5
Molecular Weight884.56 g/mol
Exact Mass884.20
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H19F15O4.C13H14F6O/c1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19/h7-9,35-36H,3-6H2,1-2H3;4-8,20H,3H2,1-2H3
InChIKeyGJGFGBBSGLZQRE-UHFFFAOYSA-N
XLogP10.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.56
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 91496896) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is GJGFGBBSGLZQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F15O4.C13H14F6O/c1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19/h7-9,35-36H,3-6H2,1-2H3;4-8,20H,3H2,1-2H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 884.56 g/mol, XLogP of 10.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 91496896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).