dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol

C17H16Cl2F3NOZr — CID 58560041

IUPACdichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol
SMILESCC(O)(C/C(=N/c1ccccc1)c1ccccc1)C(F)(F)F.Cl[Zr]Cl
InChIInChI=1S/C17H16F3NO.2ClH.Zr/c1-16(22,17(18,19)20)12-15(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14;;;/h2-11,22H,12H2,1H3;2*1H;/q;;;+2/p-2/b21-15-;;;
InChIKeyIYHOYAURTOKUDS-GFUICEEBSA-L
MW469.45 g/mol
LogP5.89
Rot. Bonds4

About dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol

dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol (PubChem CID 58560041) has the molecular formula C17H16Cl2F3NOZr and a molecular weight of 469.45 g/mol. Its IUPAC name is dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol.

Molecular Properties

Compound Namedichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol
PubChem CID58560041
Molecular FormulaC17H16Cl2F3NOZr
Molecular Weight469.45 g/mol
Exact Mass466.96
IUPAC Namedichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol
SMILESCC(O)(C/C(=N/c1ccccc1)c1ccccc1)C(F)(F)F.Cl[Zr]Cl
InChIInChI=1S/C17H16F3NO.2ClH.Zr/c1-16(22,17(18,19)20)12-15(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14;;;/h2-11,22H,12H2,1H3;2*1H;/q;;;+2/p-2/b21-15-;;;
InChIKeyIYHOYAURTOKUDS-GFUICEEBSA-L
XLogP5.89
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol?
The IUPAC name of dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol (CID 58560041) is dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol.
What is the SMILES notation for dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol?
The canonical SMILES for dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol is CC(O)(C/C(=N/c1ccccc1)c1ccccc1)C(F)(F)F.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol?
The InChIKey is IYHOYAURTOKUDS-GFUICEEBSA-L. The full InChI is InChI=1S/C17H16F3NO.2ClH.Zr/c1-16(22,17(18,19)20)12-15(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14;;;/h2-11,22H,12H2,1H3;2*1H;/q;;;+2/p-2/b21-15-;;;.
What are the key properties of dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol?
dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol has a molecular weight of 469.45 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;1,1,1-trifluoro-2-methyl-4-phenyl-4-phenyliminobutan-2-ol is sourced from PubChem (CID 58560041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).