dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine

C21H16Cl2F4FeN2O — CID 20701859

IUPACdichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
SMILESC/C(=N\c1ccc(F)cc1)c1ccc(/C(C)=N/c2ccc(C(F)(F)F)cc2)o1.Cl[Fe]Cl
InChIInChI=1S/C21H16F4N2O.2ClH.Fe/c1-13(26-17-7-3-15(4-8-17)21(23,24)25)19-11-12-20(28-19)14(2)27-18-9-5-16(22)6-10-18;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b26-13+,27-14+;;;
InChIKeyCAUKWLDFKJJFIP-XCFOYBLLSA-L
MW515.12 g/mol
LogP8.10
Rot. Bonds4

About dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine

dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine (PubChem CID 20701859) has the molecular formula C21H16Cl2F4FeN2O and a molecular weight of 515.12 g/mol. Its IUPAC name is dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
PubChem CID20701859
Molecular FormulaC21H16Cl2F4FeN2O
Molecular Weight515.12 g/mol
Exact Mass513.99
IUPAC Namedichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
SMILESC/C(=N\c1ccc(F)cc1)c1ccc(/C(C)=N/c2ccc(C(F)(F)F)cc2)o1.Cl[Fe]Cl
InChIInChI=1S/C21H16F4N2O.2ClH.Fe/c1-13(26-17-7-3-15(4-8-17)21(23,24)25)19-11-12-20(28-19)14(2)27-18-9-5-16(22)6-10-18;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b26-13+,27-14+;;;
InChIKeyCAUKWLDFKJJFIP-XCFOYBLLSA-L
XLogP8.10
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.12
LogP ≤ 58.10
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;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The IUPAC name of dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine (CID 20701859) is dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine.
What is the SMILES notation for dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The canonical SMILES for dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine is C/C(=N\c1ccc(F)cc1)c1ccc(/C(C)=N/c2ccc(C(F)(F)F)cc2)o1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
The InChIKey is CAUKWLDFKJJFIP-XCFOYBLLSA-L. The full InChI is InChI=1S/C21H16F4N2O.2ClH.Fe/c1-13(26-17-7-3-15(4-8-17)21(23,24)25)19-11-12-20(28-19)14(2)27-18-9-5-16(22)6-10-18;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b26-13+,27-14+;;;.
What are the key properties of dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine?
dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 515.12 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]furan-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 20701859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).