ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate

C13H19F3O3 — CID 134966042

IUPACethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(CC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H19F3O3/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3
InChIKeySLMQLISVKDOWAQ-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.27
Rot. Bonds5

About ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate

ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 134966042) has the molecular formula C13H19F3O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID134966042
Molecular FormulaC13H19F3O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Nameethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(CC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H19F3O3/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3
InChIKeySLMQLISVKDOWAQ-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate (CID 134966042) is ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)C(CC(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is SLMQLISVKDOWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3/c1-2-19-12(18)10(13(14,15)16)8-11(17)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate?
ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 280.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 134966042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).