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

C14H10F4O4 — CID 168599798

IUPAC5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2c(F)cccc2C(F)(F)F)C(=O)O1
InChIInChI=1S/C14H10F4O4/c1-13(2)21-11(19)8(12(20)22-13)6-7-9(14(16,17)18)4-3-5-10(7)15/h3-6H,1-2H3
InChIKeyDFLCJUPATRNPNO-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.06
Rot. Bonds1

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

5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599798) has the molecular formula C14H10F4O4 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599798
Molecular FormulaC14H10F4O4
Molecular Weight318.22 g/mol
Exact Mass318.05
IUPAC Name5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2c(F)cccc2C(F)(F)F)C(=O)O1
InChIInChI=1S/C14H10F4O4/c1-13(2)21-11(19)8(12(20)22-13)6-7-9(14(16,17)18)4-3-5-10(7)15/h3-6H,1-2H3
InChIKeyDFLCJUPATRNPNO-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.06
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'}

Analyze 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-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-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598523
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598988
2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536608
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenamine
CID 77481750
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91462149
5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537462
2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597714
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385

Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599798) is 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2c(F)cccc2C(F)(F)F)C(=O)O1.
What is the InChIKey of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DFLCJUPATRNPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4O4/c1-13(2)21-11(19)8(12(20)22-13)6-7-9(14(16,17)18)4-3-5-10(7)15/h3-6H,1-2H3.
What are the key properties of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 318.22 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).