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

C16H13F6NO5 — CID 168540799

IUPAC5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H13F6NO5/c1-14(2)27-12(24)8(13(25)28-14)6-23-11-9(16(20,21)22)4-7(15(17,18)19)5-10(11)26-3/h4-6,23H,1-3H3
InChIKeyQYLWANWMEXHVEO-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.86
Rot. Bonds3

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

5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540799) has the molecular formula C16H13F6NO5 and a molecular weight of 413.27 g/mol. Its IUPAC name is 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540799
Molecular FormulaC16H13F6NO5
Molecular Weight413.27 g/mol
Exact Mass413.07
IUPAC Name5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H13F6NO5/c1-14(2)27-12(24)8(13(25)28-14)6-23-11-9(16(20,21)22)4-7(15(17,18)19)5-10(11)26-3/h4-6,23H,1-3H3
InChIKeyQYLWANWMEXHVEO-UHFFFAOYSA-N
XLogP3.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540799) is 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QYLWANWMEXHVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO5/c1-14(2)27-12(24)8(13(25)28-14)6-23-11-9(16(20,21)22)4-7(15(17,18)19)5-10(11)26-3/h4-6,23H,1-3H3.
What are the key properties of 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 413.27 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).