dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine

C18H10Cl2F4FeN2O — CID 20701890

IUPACdichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine
SMILESCl[Fe]Cl.Fc1cccc(F)c1/N=C/c1ccc(/C=N/c2c(F)cccc2F)o1
InChIInChI=1S/C18H10F4N2O.2ClH.Fe/c19-13-3-1-4-14(20)17(13)23-9-11-7-8-12(25-11)10-24-18-15(21)5-2-6-16(18)22;;;/h1-10H;2*1H;/q;;;+2/p-2/b23-9+,24-10+;;;
InChIKeyWJJOEAICNXXBID-VOTJPXFPSA-L
MW473.03 g/mol
LogP6.71
Rot. Bonds4

About dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine

dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine (PubChem CID 20701890) has the molecular formula C18H10Cl2F4FeN2O and a molecular weight of 473.03 g/mol. Its IUPAC name is dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine.

Molecular Properties

Compound Namedichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine
PubChem CID20701890
Molecular FormulaC18H10Cl2F4FeN2O
Molecular Weight473.03 g/mol
Exact Mass471.95
IUPAC Namedichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine
SMILESCl[Fe]Cl.Fc1cccc(F)c1/N=C/c1ccc(/C=N/c2c(F)cccc2F)o1
InChIInChI=1S/C18H10F4N2O.2ClH.Fe/c19-13-3-1-4-14(20)17(13)23-9-11-7-8-12(25-11)10-24-18-15(21)5-2-6-16(18)22;;;/h1-10H;2*1H;/q;;;+2/p-2/b23-9+,24-10+;;;
InChIKeyWJJOEAICNXXBID-VOTJPXFPSA-L
XLogP6.71
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.03
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine?
The IUPAC name of dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine (CID 20701890) is dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine.
What is the SMILES notation for dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine?
The canonical SMILES for dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine is Cl[Fe]Cl.Fc1cccc(F)c1/N=C/c1ccc(/C=N/c2c(F)cccc2F)o1.
What is the InChIKey of dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine?
The InChIKey is WJJOEAICNXXBID-VOTJPXFPSA-L. The full InChI is InChI=1S/C18H10F4N2O.2ClH.Fe/c19-13-3-1-4-14(20)17(13)23-9-11-7-8-12(25-11)10-24-18-15(21)5-2-6-16(18)22;;;/h1-10H;2*1H;/q;;;+2/p-2/b23-9+,24-10+;;;.
What are the key properties of dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine?
dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine has a molecular weight of 473.03 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]furan-2-yl]methanimine is sourced from PubChem (CID 20701890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).