(2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione

C15H12F3NO3 — CID 166631448

IUPAC(2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione
SMILESCC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12F3NO3/c1-7-3-12(20)15(2,22)14(21)9(7)6-19-8-4-10(16)13(18)11(17)5-8/h3-6,19,22H,1-2H3/b9-6-/t15-/m1/s1
InChIKeySGNCZKMBIMSTHT-WUKHSURWSA-N
MW311.26 g/mol
LogP2.25
Rot. Bonds2

About (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione

(2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione (PubChem CID 166631448) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione
PubChem CID166631448
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name(2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione
SMILESCC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12F3NO3/c1-7-3-12(20)15(2,22)14(21)9(7)6-19-8-4-10(16)13(18)11(17)5-8/h3-6,19,22H,1-2H3/b9-6-/t15-/m1/s1
InChIKeySGNCZKMBIMSTHT-WUKHSURWSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540964
2-(methylamino)-N-(3,4,5-trifluorophenyl)acetamide
CID 62813194
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluoro-N-methylbenzamide
CID 168537731
cis-(1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
CID 170315355
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540037
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-fluorobenzonitrile
CID 168536847
5-[(2,6-difluoro-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540148
N-(3,4-difluoro-5-methylphenyl)-2,2-difluoroacetamide
CID 165403947
3,4-dimethyl-1-(3,4,5-trifluoroanilino)pyrrole-2,5-dione
CID 121392657
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140

Frequently Asked Questions

What is the IUPAC name of (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione?
The IUPAC name of (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione (CID 166631448) is (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione.
What is the SMILES notation for (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione?
The canonical SMILES for (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione is CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione?
The InChIKey is SGNCZKMBIMSTHT-WUKHSURWSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-7-3-12(20)15(2,22)14(21)9(7)6-19-8-4-10(16)13(18)11(17)5-8/h3-6,19,22H,1-2H3/b9-6-/t15-/m1/s1.
What are the key properties of (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione?
(2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione has a molecular weight of 311.26 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6Z)-2-hydroxy-2,5-dimethyl-6-[(3,4,5-trifluoroanilino)methylidene]cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 166631448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).