[2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate

C16H25F3O4 — CID 59539862

IUPAC[2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-4-15(2,3)14(21)22-10-12(20)23-13(16(17,18)19)11-8-6-5-7-9-11/h11,13H,4-10H2,1-3H3
InChIKeyRACKCMLRAKOESD-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.02
Rot. Bonds6

About [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate

[2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 59539862) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID59539862
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name[2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-4-15(2,3)14(21)22-10-12(20)23-13(16(17,18)19)11-8-6-5-7-9-11/h11,13H,4-10H2,1-3H3
InChIKeyRACKCMLRAKOESD-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate (CID 59539862) is [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is RACKCMLRAKOESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-4-15(2,3)14(21)22-10-12(20)23-13(16(17,18)19)11-8-6-5-7-9-11/h11,13H,4-10H2,1-3H3.
What are the key properties of [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate?
[2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 338.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59539862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).