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

C17H18F3NO3 — CID 15649933

IUPACmethyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1(C)C
InChIInChI=1S/C17H18F3NO3/c1-16(2)9-12(8-13(22)14(16)15(23)24-3)21-11-6-4-10(5-7-11)17(18,19)20/h4-8,14,21H,9H2,1-3H3
InChIKeyJHOPZRFIZCFQLK-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.79
Rot. Bonds3

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

methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (PubChem CID 15649933) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
PubChem CID15649933
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Namemethyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1(C)C
InChIInChI=1S/C17H18F3NO3/c1-16(2)9-12(8-13(22)14(16)15(23)24-3)21-11-6-4-10(5-7-11)17(18,19)20/h4-8,14,21H,9H2,1-3H3
InChIKeyJHOPZRFIZCFQLK-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 methyl 6,6-dimethyl-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 methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (CID 15649933) is methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1(C)C.
What is the InChIKey of methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The InChIKey is JHOPZRFIZCFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-16(2)9-12(8-13(22)14(16)15(23)24-3)21-11-6-4-10(5-7-11)17(18,19)20/h4-8,14,21H,9H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15649933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).