[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate

C16H25F3O4 — CID 58005004

IUPAC[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC(=O)OCC(F)(F)F)CCCCC1
InChIInChI=1S/C16H25F3O4/c1-4-14(2,3)13(21)23-15(8-6-5-7-9-15)10-12(20)22-11-16(17,18)19/h4-11H2,1-3H3
InChIKeyKNRFRKQZKRQZOH-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.16
Rot. Bonds6

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

[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58005004) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58005004
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC(=O)OCC(F)(F)F)CCCCC1
InChIInChI=1S/C16H25F3O4/c1-4-14(2,3)13(21)23-15(8-6-5-7-9-15)10-12(20)22-11-16(17,18)19/h4-11H2,1-3H3
InChIKeyKNRFRKQZKRQZOH-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate (CID 58005004) is [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC(=O)OCC(F)(F)F)CCCCC1.
What is the InChIKey of [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is KNRFRKQZKRQZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-4-14(2,3)13(21)23-15(8-6-5-7-9-15)10-12(20)22-11-16(17,18)19/h4-11H2,1-3H3.
What are the key properties of [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate?
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 338.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58005004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).