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

C15H23F3O4 — CID 58005024

IUPAC[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CC(=O)OCC(F)(F)F)CCCCC1
InChIInChI=1S/C15H23F3O4/c1-3-11(2)13(20)22-14(7-5-4-6-8-14)9-12(19)21-10-15(16,17)18/h11H,3-10H2,1-2H3
InChIKeyMUVBQRLNVAQMRB-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.77
Rot. Bonds6

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

[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate (PubChem CID 58005024) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
PubChem CID58005024
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CC(=O)OCC(F)(F)F)CCCCC1
InChIInChI=1S/C15H23F3O4/c1-3-11(2)13(20)22-14(7-5-4-6-8-14)9-12(19)21-10-15(16,17)18/h11H,3-10H2,1-2H3
InChIKeyMUVBQRLNVAQMRB-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.77
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-methylbutanoate?
The IUPAC name of [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate (CID 58005024) is [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate is CCC(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-methylbutanoate?
The InChIKey is MUVBQRLNVAQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-3-11(2)13(20)22-14(7-5-4-6-8-14)9-12(19)21-10-15(16,17)18/h11H,3-10H2,1-2H3.
What are the key properties of [1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate?
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate has a molecular weight of 324.34 g/mol, XLogP of 3.77, 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-methylbutanoate is sourced from PubChem (CID 58005024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).