tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)

C20H16F12O8Zr — CID 175507509

IUPACtetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)
SMILES[CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[Zr+4]
InChIInChI=1S/4C5H4F3O2.Zr/c4*1-3(9)2-4(10)5(6,7)8;/h4*1-2H2;/q4*-1;+4
InChIKeyVXMQGLSLGZAASH-UHFFFAOYSA-N
MW703.54 g/mol
LogP3.64
Rot. Bonds8

About tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)

tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+) (PubChem CID 175507509) has the molecular formula C20H16F12O8Zr and a molecular weight of 703.54 g/mol. Its IUPAC name is tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+).

Molecular Properties

Compound Nametetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)
PubChem CID175507509
Molecular FormulaC20H16F12O8Zr
Molecular Weight703.54 g/mol
Exact Mass701.97
IUPAC Nametetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)
SMILES[CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[Zr+4]
InChIInChI=1S/4C5H4F3O2.Zr/c4*1-3(9)2-4(10)5(6,7)8;/h4*1-2H2;/q4*-1;+4
InChIKeyVXMQGLSLGZAASH-UHFFFAOYSA-N
XLogP3.64
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

copper;1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 15360935
calcium;1,1,1,5,5,5-hexafluoropentane-2,4-dione;hydride
CID 173351670
CID 10250683
CID 10250683
zinc bis(5,5-dimethylhexane-2,4-dione)
CID 134608015
(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
CID 87675460
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
CID 158271114
CID 158271114
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
lithium;hydride;1,1,1-trifluoropentane-2,4-dione
CID 173192040
copper;cycloocta-1,5-diene;1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 158976569
5,5,5-trifluoro-4-oxopentanoic acid
CID 20543330

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)?
The IUPAC name of tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+) (CID 175507509) is tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+).
What is the SMILES notation for tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)?
The canonical SMILES for tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+) is [CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[CH2-]C(=O)CC(=O)C(F)(F)F.[Zr+4].
What is the InChIKey of tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)?
The InChIKey is VXMQGLSLGZAASH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H4F3O2.Zr/c4*1-3(9)2-4(10)5(6,7)8;/h4*1-2H2;/q4*-1;+4.
What are the key properties of tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)?
tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+) has a molecular weight of 703.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+) is sourced from PubChem (CID 175507509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).