tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium

C20H36F4O4Zr — CID 87559754

IUPACtris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
SMILESCCCCO.CCCCO.CCCCO.Cc1c(F)c(F)c(CO)c(F)c1F.[Zr]
InChIInChI=1S/C8H6F4O.3C4H10O.Zr/c1-3-5(9)7(11)4(2-13)8(12)6(3)10;3*1-2-3-4-5;/h13H,2H2,1H3;3*5H,2-4H2,1H3;
InChIKeyPLBHKUCYPDFPOY-UHFFFAOYSA-N
MW507.72 g/mol
LogP4.38
Rot. Bonds7

About tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium

tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium (PubChem CID 87559754) has the molecular formula C20H36F4O4Zr and a molecular weight of 507.72 g/mol. Its IUPAC name is tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium.

Molecular Properties

Compound Nametris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
PubChem CID87559754
Molecular FormulaC20H36F4O4Zr
Molecular Weight507.72 g/mol
Exact Mass506.16
IUPAC Nametris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
SMILESCCCCO.CCCCO.CCCCO.Cc1c(F)c(F)c(CO)c(F)c1F.[Zr]
InChIInChI=1S/C8H6F4O.3C4H10O.Zr/c1-3-5(9)7(11)4(2-13)8(12)6(3)10;3*1-2-3-4-5;/h13H,2H2,1H3;3*5H,2-4H2,1H3;
InChIKeyPLBHKUCYPDFPOY-UHFFFAOYSA-N
XLogP4.38
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.72
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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butan-1-ol
CID 20532113
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butan-1-ol;ethanol;titanium;zirconium
CID 173180305
sodium butan-1-ol
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Frequently Asked Questions

What is the IUPAC name of tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium?
The IUPAC name of tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium (CID 87559754) is tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium.
What is the SMILES notation for tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium?
The canonical SMILES for tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium is CCCCO.CCCCO.CCCCO.Cc1c(F)c(F)c(CO)c(F)c1F.[Zr].
What is the InChIKey of tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium?
The InChIKey is PLBHKUCYPDFPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O.3C4H10O.Zr/c1-3-5(9)7(11)4(2-13)8(12)6(3)10;3*1-2-3-4-5;/h13H,2H2,1H3;3*5H,2-4H2,1H3;.
What are the key properties of tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium?
tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium has a molecular weight of 507.72 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium is sourced from PubChem (CID 87559754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).