ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate

C17H18F3NO3 — CID 3073470

IUPACethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1C
InChIInChI=1S/C17H18F3NO3/c1-3-24-16(23)15-10(2)8-13(9-14(15)22)21-12-6-4-11(5-7-12)17(18,19)20/h4-7,9-10,15,21H,3,8H2,1-2H3
InChIKeyKIXRKKVDQHDHDZ-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.79
Rot. Bonds4

About ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate

ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (PubChem CID 3073470) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
PubChem CID3073470
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Nameethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1C
InChIInChI=1S/C17H18F3NO3/c1-3-24-16(23)15-10(2)8-13(9-14(15)22)21-12-6-4-11(5-7-12)17(18,19)20/h4-7,9-10,15,21H,3,8H2,1-2H3
InChIKeyKIXRKKVDQHDHDZ-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (CID 3073470) is ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The InChIKey is KIXRKKVDQHDHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-3-24-16(23)15-10(2)8-13(9-14(15)22)21-12-6-4-11(5-7-12)17(18,19)20/h4-7,9-10,15,21H,3,8H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3073470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).