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

C16H10F8O4 — CID 168598988

IUPAC2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C16H10F8O4/c1-13(2)27-11(25)8(12(26)28-13)5-7-3-4-9(15(19,20)21)10(6-7)14(17,18)16(22,23)24/h3-6H,1-2H3
InChIKeyXSHIDWYEGTZTTD-UHFFFAOYSA-N
MW418.24 g/mol
LogP4.58
Rot. Bonds2

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

2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598988) has the molecular formula C16H10F8O4 and a molecular weight of 418.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598988
Molecular FormulaC16H10F8O4
Molecular Weight418.24 g/mol
Exact Mass418.05
IUPAC Name2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C16H10F8O4/c1-13(2)27-11(25)8(12(26)28-13)5-7-3-4-9(15(19,20)21)10(6-7)14(17,18)16(22,23)24/h3-6H,1-2H3
InChIKeyXSHIDWYEGTZTTD-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 54.58
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597714
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599798
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598410
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
5-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837
5-[[3-(3-fluorophenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597830
5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599568

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168598988) is 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is XSHIDWYEGTZTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F8O4/c1-13(2)27-11(25)8(12(26)28-13)5-7-3-4-9(15(19,20)21)10(6-7)14(17,18)16(22,23)24/h3-6H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 418.24 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).