dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol

C17H13Cl2FN2OTi — CID 137159176

IUPACdichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
SMILESCl[Ti]Cl.Oc1c(C=Nn2cccc2)cc(F)cc1-c1ccccc1
InChIInChI=1S/C17H13FN2O.2ClH.Ti/c18-15-10-14(12-19-20-8-4-5-9-20)17(21)16(11-15)13-6-2-1-3-7-13;;;/h1-12,21H;2*1H;/q;;;+2/p-2
InChIKeyDEPYBSHSIPCBRU-UHFFFAOYSA-L
MW399.08 g/mol
LogP5.26
Rot. Bonds3

About dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol

dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol (PubChem CID 137159176) has the molecular formula C17H13Cl2FN2OTi and a molecular weight of 399.08 g/mol. Its IUPAC name is dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol.

Molecular Properties

Compound Namedichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
PubChem CID137159176
Molecular FormulaC17H13Cl2FN2OTi
Molecular Weight399.08 g/mol
Exact Mass397.99
IUPAC Namedichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
SMILESCl[Ti]Cl.Oc1c(C=Nn2cccc2)cc(F)cc1-c1ccccc1
InChIInChI=1S/C17H13FN2O.2ClH.Ti/c18-15-10-14(12-19-20-8-4-5-9-20)17(21)16(11-15)13-6-2-1-3-7-13;;;/h1-12,21H;2*1H;/q;;;+2/p-2
InChIKeyDEPYBSHSIPCBRU-UHFFFAOYSA-L
XLogP5.26
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.08
LogP ≤ 55.26
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

1-{[(6-Oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}pyridin-1-ium iodide
CID 135519980
2,6-Difluoro-4-[4-(3-methylphenyl)-3-pyridinyl]phenol
CID 122186019
(6E)-6-[(1-pyridin-1-iumylamino)methylidene]-1-cyclohexa-2,4-dienone;iodide
CID 135519981
2-(Pyridin-1-ium-1-yliminomethyl)phenol
CID 2303118
N-salicylideneaminopyridinium iodide
CID 136087612
4-Fluoro-2-(pyridin-3-yl)phenol
CID 11506597
3-Fluoro-2-pyridin-3-ylphenol
CID 46315758
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-Difluoro-4-(2-methylidenepyrrolidin-1-yl)phenyl]-6-pyridin-4-ylphenol
CID 166165862
4-fluoro-2-[(E)-1-phenyl-2-pyridin-2-ylethenyl]phenol
CID 171060820

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol?
The IUPAC name of dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol (CID 137159176) is dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol.
What is the SMILES notation for dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol?
The canonical SMILES for dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol is Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cc(F)cc1-c1ccccc1.
What is the InChIKey of dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol?
The InChIKey is DEPYBSHSIPCBRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13FN2O.2ClH.Ti/c18-15-10-14(12-19-20-8-4-5-9-20)17(21)16(11-15)13-6-2-1-3-7-13;;;/h1-12,21H;2*1H;/q;;;+2/p-2.
What are the key properties of dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol?
dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol has a molecular weight of 399.08 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol is sourced from PubChem (CID 137159176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).