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

C15H22F6O3 — CID 58545324

IUPAC[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C15H22F6O3/c1-4-11(2,3)10(22)24-12(8-6-5-7-9-12)13(23,14(16,17)18)15(19,20)21/h23H,4-9H2,1-3H3
InChIKeyAEHMGCAKGAJQAM-UHFFFAOYSA-N
MW364.33 g/mol
LogP4.52
Rot. Bonds4

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

[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58545324) has the molecular formula C15H22F6O3 and a molecular weight of 364.33 g/mol. Its IUPAC name is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58545324
Molecular FormulaC15H22F6O3
Molecular Weight364.33 g/mol
Exact Mass364.15
IUPAC Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C15H22F6O3/c1-4-11(2,3)10(22)24-12(8-6-5-7-9-12)13(23,14(16,17)18)15(19,20)21/h23H,4-9H2,1-3H3
InChIKeyAEHMGCAKGAJQAM-UHFFFAOYSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate (CID 58545324) is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is AEHMGCAKGAJQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O3/c1-4-11(2,3)10(22)24-12(8-6-5-7-9-12)13(23,14(16,17)18)15(19,20)21/h23H,4-9H2,1-3H3.
What are the key properties of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate?
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 364.33 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58545324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).