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

C16H13F6NO5 — CID 168537628

IUPAC5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2C(O)(C(F)(F)F)C(F)(F)F)C(=O)O1
InChIInChI=1S/C16H13F6NO5/c1-13(2)27-11(24)8(12(25)28-13)7-23-10-6-4-3-5-9(10)14(26,15(17,18)19)16(20,21)22/h3-7,23,26H,1-2H3
InChIKeyOERFFDYNTRQLOV-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.13
Rot. Bonds3

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

5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537628) has the molecular formula C16H13F6NO5 and a molecular weight of 413.27 g/mol. Its IUPAC name is 5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537628
Molecular FormulaC16H13F6NO5
Molecular Weight413.27 g/mol
Exact Mass413.07
IUPAC Name5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2C(O)(C(F)(F)F)C(F)(F)F)C(=O)O1
InChIInChI=1S/C16H13F6NO5/c1-13(2)27-11(24)8(12(25)28-13)7-23-10-6-4-3-5-9(10)14(26,15(17,18)19)16(20,21)22/h3-7,23,26H,1-2H3
InChIKeyOERFFDYNTRQLOV-UHFFFAOYSA-N
XLogP3.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537628) is 5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2C(O)(C(F)(F)F)C(F)(F)F)C(=O)O1.
What is the InChIKey of 5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is OERFFDYNTRQLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO5/c1-13(2)27-11(24)8(12(25)28-13)7-23-10-6-4-3-5-9(10)14(26,15(17,18)19)16(20,21)22/h3-7,23,26H,1-2H3.
What are the key properties of 5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 413.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).