2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol

C13H11F3O4 — CID 177210075

IUPAC2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol
SMILESCO.O=C(CC1C(=O)c2ccc(F)cc2C1=O)C(F)F
InChIInChI=1S/C12H7F3O3.CH4O/c13-5-1-2-6-7(3-5)11(18)8(10(6)17)4-9(16)12(14)15;1-2/h1-3,8,12H,4H2;2H,1H3
InChIKeyRKMIWESTYCGTSE-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.65
Rot. Bonds3

About 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol

2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol (PubChem CID 177210075) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol.

Molecular Properties

Compound Name2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol
PubChem CID177210075
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol
SMILESCO.O=C(CC1C(=O)c2ccc(F)cc2C1=O)C(F)F
InChIInChI=1S/C12H7F3O3.CH4O/c13-5-1-2-6-7(3-5)11(18)8(10(6)17)4-9(16)12(14)15;1-2/h1-3,8,12H,4H2;2H,1H3
InChIKeyRKMIWESTYCGTSE-UHFFFAOYSA-N
XLogP1.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol?
The IUPAC name of 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol (CID 177210075) is 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol.
What is the SMILES notation for 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol?
The canonical SMILES for 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol is CO.O=C(CC1C(=O)c2ccc(F)cc2C1=O)C(F)F.
What is the InChIKey of 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol?
The InChIKey is RKMIWESTYCGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O3.CH4O/c13-5-1-2-6-7(3-5)11(18)8(10(6)17)4-9(16)12(14)15;1-2/h1-3,8,12H,4H2;2H,1H3.
What are the key properties of 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol?
2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol has a molecular weight of 288.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-2-oxopropyl)-5-fluoroindene-1,3-dione;methanol is sourced from PubChem (CID 177210075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).