4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione

C11H5F3O4 — CID 169097523

IUPAC4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione
SMILESO=C1Oc2ccccc2C(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C11H5F3O4/c12-11(13,14)9(16)7-5-3-1-2-4-6(5)18-10(17)8(7)15/h1-4,7H
InChIKeyYTFZZVRJGXRVPI-UHFFFAOYSA-N
MW258.15 g/mol
LogP1.39
Rot. Bonds1

About 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione

4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione (PubChem CID 169097523) has the molecular formula C11H5F3O4 and a molecular weight of 258.15 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione.

Molecular Properties

Compound Name4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione
PubChem CID169097523
Molecular FormulaC11H5F3O4
Molecular Weight258.15 g/mol
Exact Mass258.01
IUPAC Name4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione
SMILESO=C1Oc2ccccc2C(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C11H5F3O4/c12-11(13,14)9(16)7-5-3-1-2-4-6(5)18-10(17)8(7)15/h1-4,7H
InChIKeyYTFZZVRJGXRVPI-UHFFFAOYSA-N
XLogP1.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione?
The IUPAC name of 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione (CID 169097523) is 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione.
What is the SMILES notation for 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione?
The canonical SMILES for 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione is O=C1Oc2ccccc2C(C(=O)C(F)(F)F)C1=O.
What is the InChIKey of 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione?
The InChIKey is YTFZZVRJGXRVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3O4/c12-11(13,14)9(16)7-5-3-1-2-4-6(5)18-10(17)8(7)15/h1-4,7H.
What are the key properties of 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione?
4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione has a molecular weight of 258.15 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione is sourced from PubChem (CID 169097523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).