cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium

C19H15F6O2Zr- — CID 154426888

IUPACcyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium
SMILESOc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr].c1cc[cH-]c1
InChIInChI=1S/2C7H5F3O.C5H5.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;1-2-4-5-3-1;/h2*1-4,11H;1-5H;/q;;-1;
InChIKeyJMXOPKCRRSUQHH-UHFFFAOYSA-N
MW480.54 g/mol
LogP6.22
Rot. Bonds

About cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium

cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium (PubChem CID 154426888) has the molecular formula C19H15F6O2Zr- and a molecular weight of 480.54 g/mol. Its IUPAC name is cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium.

Molecular Properties

Compound Namecyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium
PubChem CID154426888
Molecular FormulaC19H15F6O2Zr-
Molecular Weight480.54 g/mol
Exact Mass479.00
IUPAC Namecyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium
SMILESOc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr].c1cc[cH-]c1
InChIInChI=1S/2C7H5F3O.C5H5.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;1-2-4-5-3-1;/h2*1-4,11H;1-5H;/q;;-1;
InChIKeyJMXOPKCRRSUQHH-UHFFFAOYSA-N
XLogP6.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)phenol
CID 162212145
ethane;2-(trifluoromethyl)phenol
CID 142291947
2-[chloro(difluoro)methyl]phenol
CID 19981781
2,4-dibromo-6-(trifluoromethyl)phenol;2-(trifluoromethyl)phenol
CID 160517438
bis(cyclopenta-1,3-diene);iron(2+);phenol
CID 173093815
5-(trifluoromethyl)naphthalen-1-ol
CID 90487530
hydroxy-tris[2-(trifluoromethyl)phenyl]silane
CID 140903404
2-(1,1-difluoro-2,2-dimethylpropyl)phenol
CID 83855896
bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 141004794
bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
CID 87777488
bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
CID 22676063
3,5-dichloropyridine-4-carboxylic acid;2-(trifluoromethyl)phenol
CID 161256032

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium?
The IUPAC name of cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium (CID 154426888) is cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium.
What is the SMILES notation for cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium?
The canonical SMILES for cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium is Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium?
The InChIKey is JMXOPKCRRSUQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5F3O.C5H5.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;1-2-4-5-3-1;/h2*1-4,11H;1-5H;/q;;-1;.
What are the key properties of cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium?
cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium has a molecular weight of 480.54 g/mol, XLogP of 6.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium is sourced from PubChem (CID 154426888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).