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

C16H16F3NO3 — CID 15649927

IUPACmethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1C
InChIInChI=1S/C16H16F3NO3/c1-9-7-12(8-13(21)14(9)15(22)23-2)20-11-5-3-10(4-6-11)16(17,18)19/h3-6,8-9,14,20H,7H2,1-2H3
InChIKeyCTZZWWNXWHPDSK-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.40
Rot. Bonds3

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

methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (PubChem CID 15649927) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
PubChem CID15649927
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Namemethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1C
InChIInChI=1S/C16H16F3NO3/c1-9-7-12(8-13(21)14(9)15(22)23-2)20-11-5-3-10(4-6-11)16(17,18)19/h3-6,8-9,14,20H,7H2,1-2H3
InChIKeyCTZZWWNXWHPDSK-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (CID 15649927) is methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1C.
What is the InChIKey of methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The InChIKey is CTZZWWNXWHPDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-9-7-12(8-13(21)14(9)15(22)23-2)20-11-5-3-10(4-6-11)16(17,18)19/h3-6,8-9,14,20H,7H2,1-2H3.
What are the key properties of methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15649927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).