[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate

C14H20F6O3 — CID 20826514

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H20F6O3/c1-3-8(2)11(21)23-10-6-4-9(5-7-10)12(22,13(15,16)17)14(18,19)20/h8-10,22H,3-7H2,1-2H3
InChIKeyCRCYLFUZWURUAZ-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.99
Rot. Bonds4

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate (PubChem CID 20826514) has the molecular formula C14H20F6O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
PubChem CID20826514
Molecular FormulaC14H20F6O3
Molecular Weight350.30 g/mol
Exact Mass350.13
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H20F6O3/c1-3-8(2)11(21)23-10-6-4-9(5-7-10)12(22,13(15,16)17)14(18,19)20/h8-10,22H,3-7H2,1-2H3
InChIKeyCRCYLFUZWURUAZ-UHFFFAOYSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate (CID 20826514) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate is CCC(C)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate?
The InChIKey is CRCYLFUZWURUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O3/c1-3-8(2)11(21)23-10-6-4-9(5-7-10)12(22,13(15,16)17)14(18,19)20/h8-10,22H,3-7H2,1-2H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate has a molecular weight of 350.30 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 20826514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).