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

C14H12F3NO4 — CID 3504680

IUPAC2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2C(F)(F)F)C(=O)O1
InChIInChI=1S/C14H12F3NO4/c1-13(2)21-11(19)8(12(20)22-13)7-18-10-6-4-3-5-9(10)14(15,16)17/h3-7,18H,1-2H3
InChIKeyTZYHXGOJVBICEZ-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.84
Rot. Bonds2

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

2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 3504680) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID3504680
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2C(F)(F)F)C(=O)O1
InChIInChI=1S/C14H12F3NO4/c1-13(2)21-11(19)8(12(20)22-13)7-18-10-6-4-3-5-9(10)14(15,16)17/h3-7,18H,1-2H3
InChIKeyTZYHXGOJVBICEZ-UHFFFAOYSA-N
XLogP2.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 3504680) is 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2C(F)(F)F)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is TZYHXGOJVBICEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-13(2)21-11(19)8(12(20)22-13)7-18-10-6-4-3-5-9(10)14(15,16)17/h3-7,18H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 315.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 3504680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).