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

C14H13F3O3S — CID 135049940

IUPACethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=CC(=O)CC1c1cccs1
InChIInChI=1S/C14H13F3O3S/c1-2-20-13(19)12-9(11-4-3-5-21-11)6-8(18)7-10(12)14(15,16)17/h3-5,7,9,12H,2,6H2,1H3
InChIKeyOMPLPFHFSDSYPM-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.47
Rot. Bonds3

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

ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate (PubChem CID 135049940) has the molecular formula C14H13F3O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
PubChem CID135049940
Molecular FormulaC14H13F3O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Nameethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=CC(=O)CC1c1cccs1
InChIInChI=1S/C14H13F3O3S/c1-2-20-13(19)12-9(11-4-3-5-21-11)6-8(18)7-10(12)14(15,16)17/h3-5,7,9,12H,2,6H2,1H3
InChIKeyOMPLPFHFSDSYPM-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate (CID 135049940) is ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate is CCOC(=O)C1C(C(F)(F)F)=CC(=O)CC1c1cccs1.
What is the InChIKey of ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is OMPLPFHFSDSYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3S/c1-2-20-13(19)12-9(11-4-3-5-21-11)6-8(18)7-10(12)14(15,16)17/h3-5,7,9,12H,2,6H2,1H3.
What are the key properties of ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 318.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135049940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).