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

C14H9F5O5 — CID 168598965

IUPAC5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OC(F)(F)F)c(F)c2F)C(=O)O1
InChIInChI=1S/C14H9F5O5/c1-13(2)23-11(20)7(12(21)24-13)5-6-3-4-8(10(16)9(6)15)22-14(17,18)19/h3-5H,1-2H3
InChIKeyDEQFZMXPRZOCNB-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.08
Rot. Bonds2

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

5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598965) has the molecular formula C14H9F5O5 and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598965
Molecular FormulaC14H9F5O5
Molecular Weight352.21 g/mol
Exact Mass352.04
IUPAC Name5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OC(F)(F)F)c(F)c2F)C(=O)O1
InChIInChI=1S/C14H9F5O5/c1-13(2)23-11(20)7(12(21)24-13)5-6-3-4-8(10(16)9(6)15)22-14(17,18)19/h3-5H,1-2H3
InChIKeyDEQFZMXPRZOCNB-UHFFFAOYSA-N
XLogP3.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599568
2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598585
5-[(3,5-dimethoxynaphthalen-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599232
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
CID 168599060
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599798
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599752
5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600062
5-[[2,4-bis(prop-2-enoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600065
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598523

Frequently Asked Questions

What is the IUPAC name of 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598965) is 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(OC(F)(F)F)c(F)c2F)C(=O)O1.
What is the InChIKey of 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DEQFZMXPRZOCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5O5/c1-13(2)23-11(20)7(12(21)24-13)5-6-3-4-8(10(16)9(6)15)22-14(17,18)19/h3-5H,1-2H3.
What are the key properties of 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 352.21 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).