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

C14H10ClF3O4 — CID 168598410

IUPAC5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C14H10ClF3O4/c1-13(2)21-11(19)10(12(20)22-13)5-7-3-8(14(16,17)18)6-9(15)4-7/h3-6H,1-2H3
InChIKeyDNJSGUQFFBALGZ-UHFFFAOYSA-N
MW334.68 g/mol
LogP3.58
Rot. Bonds1

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

5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598410) has the molecular formula C14H10ClF3O4 and a molecular weight of 334.68 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598410
Molecular FormulaC14H10ClF3O4
Molecular Weight334.68 g/mol
Exact Mass334.02
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C14H10ClF3O4/c1-13(2)21-11(19)10(12(20)22-13)5-7-3-8(14(16,17)18)6-9(15)4-7/h3-6H,1-2H3
InChIKeyDNJSGUQFFBALGZ-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 53.58
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-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598285
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598988
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-enyl)benzene
CID 123239605
5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599008
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
5-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598585
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599798

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598410) is 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DNJSGUQFFBALGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O4/c1-13(2)21-11(19)10(12(20)22-13)5-7-3-8(14(16,17)18)6-9(15)4-7/h3-6H,1-2H3.
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 334.68 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).