ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate

C12H13F3O3 — CID 163765041

IUPACethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate
SMILESCCOC(=O)CC(=O)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H13F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3,5H,2,4,6-7H2,1H3
InChIKeyMBNGPPYKADQAJP-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.72
Rot. Bonds4

About ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate

ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate (PubChem CID 163765041) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate
PubChem CID163765041
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Nameethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate
SMILESCCOC(=O)CC(=O)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H13F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3,5H,2,4,6-7H2,1H3
InChIKeyMBNGPPYKADQAJP-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate (CID 163765041) is ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate is CCOC(=O)CC(=O)C1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate?
The InChIKey is MBNGPPYKADQAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3,5H,2,4,6-7H2,1H3.
What are the key properties of ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate?
ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate has a molecular weight of 262.23 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoate is sourced from PubChem (CID 163765041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).