ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate

C10H11F3O3 — CID 11053633

IUPACethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C=CC(=O)CC1C(F)(F)F
InChIInChI=1S/C10H11F3O3/c1-2-16-9(15)7-4-3-6(14)5-8(7)10(11,12)13/h3-4,7-8H,2,5H2,1H3
InChIKeyUUBNNJUPCXLUFM-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.87
Rot. Bonds2

About ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate

ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate (PubChem CID 11053633) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
PubChem CID11053633
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Nameethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C=CC(=O)CC1C(F)(F)F
InChIInChI=1S/C10H11F3O3/c1-2-16-9(15)7-4-3-6(14)5-8(7)10(11,12)13/h3-4,7-8H,2,5H2,1H3
InChIKeyUUBNNJUPCXLUFM-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate (CID 11053633) is ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate is CCOC(=O)C1C=CC(=O)CC1C(F)(F)F.
What is the InChIKey of ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is UUBNNJUPCXLUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3/c1-2-16-9(15)7-4-3-6(14)5-8(7)10(11,12)13/h3-4,7-8H,2,5H2,1H3.
What are the key properties of ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11053633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).