dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol

C17H12Cl2F2N2OTi — CID 137145948

IUPACdichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol
SMILESCl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H12F2N2O.2ClH.Ti/c18-14-8-13(9-15(19)10-14)16-5-3-4-12(17(16)22)11-20-21-6-1-2-7-21;;;/h1-11,22H;2*1H;/q;;;+2/p-2
InChIKeyIDZXOWUXSOIXIH-UHFFFAOYSA-L
MW417.07 g/mol
LogP5.40
Rot. Bonds3

About dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol

dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol (PubChem CID 137145948) has the molecular formula C17H12Cl2F2N2OTi and a molecular weight of 417.07 g/mol. Its IUPAC name is dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol.

Molecular Properties

Compound Namedichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol
PubChem CID137145948
Molecular FormulaC17H12Cl2F2N2OTi
Molecular Weight417.07 g/mol
Exact Mass415.98
IUPAC Namedichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol
SMILESCl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H12F2N2O.2ClH.Ti/c18-14-8-13(9-15(19)10-14)16-5-3-4-12(17(16)22)11-20-21-6-1-2-7-21;;;/h1-11,22H;2*1H;/q;;;+2/p-2
InChIKeyIDZXOWUXSOIXIH-UHFFFAOYSA-L
XLogP5.40
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.07
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Difluoro-4-(4-phenyl-3-pyridinyl)phenol
CID 122186015
2,6-Difluoro-4-[4-(3-methylphenyl)-3-pyridinyl]phenol
CID 122186019
2,6-Difluoro-4-[4-(4-fluorophenyl)-3-pyridinyl]phenol
CID 122186025
(6E)-6-[(1-pyridin-1-iumylamino)methylidene]-1-cyclohexa-2,4-dienone;iodide
CID 135519981
2-(Pyridin-1-ium-1-yliminomethyl)phenol
CID 2303118
1-(4-Fluoro-2,6-diphenylphenyl)peroxypyrrole
CID 89985690
4-Fluoro-3-(2-fluoro-3-pyridinyl)-2-hydroxy-5-phenylbenzonitrile
CID 140086862
2-(3-Fluorophenyl)-6-[(3-phenylpyrazol-1-yl)methyl]phenol
CID 141518644
2-[[3,5-Bis(trifluoromethyl)phenyl]iminomethyl]-6-phenylphenol;tetrakis(dichlorotitanium);2-[(3,5-dimethylphenyl)iminomethyl]-6-phenylphenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
CID 157387790
2-[3,5-Difluoro-4-(2-methylidenepyrrolidin-1-yl)phenyl]-6-pyridin-4-ylphenol
CID 166165862
4-Fluoro-2-(1-phenyl-2-pyridin-4-ylethyl)phenol
CID 171060855
4-Fluoro-2-[1-(4-fluorophenyl)-2-pyridin-4-ylethyl]phenol
CID 175529967

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol?
The IUPAC name of dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol (CID 137145948) is dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol.
What is the SMILES notation for dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol?
The canonical SMILES for dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol is Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1.
What is the InChIKey of dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol?
The InChIKey is IDZXOWUXSOIXIH-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H12F2N2O.2ClH.Ti/c18-14-8-13(9-15(19)10-14)16-5-3-4-12(17(16)22)11-20-21-6-1-2-7-21;;;/h1-11,22H;2*1H;/q;;;+2/p-2.
What are the key properties of dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol?
dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol has a molecular weight of 417.07 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol is sourced from PubChem (CID 137145948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).