5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H12F4O4 — CID 168599181

IUPAC5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1C(F)(F)F
InChIInChI=1S/C15H12F4O4/c1-7-10(16)5-4-8(11(7)15(17,18)19)6-9-12(20)22-14(2,3)23-13(9)21/h4-6H,1-3H3
InChIKeyNURXQEUZCXJSMF-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.37
Rot. Bonds1

About 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599181) has the molecular formula C15H12F4O4 and a molecular weight of 332.25 g/mol. Its IUPAC name is 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599181
Molecular FormulaC15H12F4O4
Molecular Weight332.25 g/mol
Exact Mass332.07
IUPAC Name5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1C(F)(F)F
InChIInChI=1S/C15H12F4O4/c1-7-10(16)5-4-8(11(7)15(17,18)19)6-9-12(20)22-14(2,3)23-13(9)21/h4-6H,1-3H3
InChIKeyNURXQEUZCXJSMF-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
5-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599798
5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598965
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598355
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598523
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537319
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylbenzoic acid
CID 168599189
5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598410

Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599181) is 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1C(F)(F)F.
What is the InChIKey of 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NURXQEUZCXJSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O4/c1-7-10(16)5-4-8(11(7)15(17,18)19)6-9-12(20)22-14(2,3)23-13(9)21/h4-6H,1-3H3.
What are the key properties of 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 332.25 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).