[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate

C18H25F9O5 — CID 58455658

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)C(O)C(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H25F9O5/c1-5-13(2,3)12(29)32-8-6-9(14(4,30)16(19,20)21)11(28)10(7-8)15(31,17(22,23)24)18(25,26)27/h8-11,28,30-31H,5-7H2,1-4H3
InChIKeyIFELQNXBHUSDMY-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.89
Rot. Bonds5

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58455658) has the molecular formula C18H25F9O5 and a molecular weight of 492.38 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58455658
Molecular FormulaC18H25F9O5
Molecular Weight492.38 g/mol
Exact Mass492.16
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)C(O)C(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H25F9O5/c1-5-13(2,3)12(29)32-8-6-9(14(4,30)16(19,20)21)11(28)10(7-8)15(31,17(22,23)24)18(25,26)27/h8-11,28,30-31H,5-7H2,1-4H3
InChIKeyIFELQNXBHUSDMY-UHFFFAOYSA-N
XLogP3.89
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (CID 58455658) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)C(O)C(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is IFELQNXBHUSDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O5/c1-5-13(2,3)12(29)32-8-6-9(14(4,30)16(19,20)21)11(28)10(7-8)15(31,17(22,23)24)18(25,26)27/h8-11,28,30-31H,5-7H2,1-4H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 492.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58455658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).