iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride

C23H18ClF6FeN3 — CID 89388306

IUPACiron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride
SMILESC/C(=N\c1ccccc1C(F)(F)F)c1cccc(/C(C)=N/c2ccccc2C(F)(F)F)n1.Cl.[Fe]
InChIInChI=1S/C23H17F6N3.ClH.Fe/c1-14(30-20-10-5-3-8-16(20)22(24,25)26)18-12-7-13-19(32-18)15(2)31-21-11-6-4-9-17(21)23(27,28)29;;/h3-13H,1-2H3;1H;/b30-14+,31-15+;;
InChIKeyJVVDKVDRWAULAG-ZBBGWERSSA-N
MW541.70 g/mol
LogP7.82
Rot. Bonds4

About iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride

iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride (PubChem CID 89388306) has the molecular formula C23H18ClF6FeN3 and a molecular weight of 541.70 g/mol. Its IUPAC name is iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride.

Molecular Properties

Compound Nameiron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride
PubChem CID89388306
Molecular FormulaC23H18ClF6FeN3
Molecular Weight541.70 g/mol
Exact Mass541.04
IUPAC Nameiron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride
SMILESC/C(=N\c1ccccc1C(F)(F)F)c1cccc(/C(C)=N/c2ccccc2C(F)(F)F)n1.Cl.[Fe]
InChIInChI=1S/C23H17F6N3.ClH.Fe/c1-14(30-20-10-5-3-8-16(20)22(24,25)26)18-12-7-13-19(32-18)15(2)31-21-11-6-4-9-17(21)23(27,28)29;;/h3-13H,1-2H3;1H;/b30-14+,31-15+;;
InChIKeyJVVDKVDRWAULAG-ZBBGWERSSA-N
XLogP7.82
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 57.82
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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Related Compounds

N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)
CID 59100369
1-(3-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine
CID 10265709
iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
CID 22482894
N-(4-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 23569042
1-[6-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-phenylphenyl)ethanimine
CID 58927833
1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 177189173
2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanimidamide
CID 15738788
1-[6-(C-methyl-N-quinolin-8-ylcarbonimidoyl)-2-pyridinyl]ethanone
CID 138733938
N-(2,4-difluorophenyl)-1-[6-[N-(2,4-difluorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;bis(iron(2+));tetrachloride
CID 173074666
N-(2,4-dimethoxyphenyl)-1-[6-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 101225444
cobalt;N-(2,4-dimethylphenyl)-1-[6-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 87860468
dibromonickel;N-(4-fluorophenyl)-1-[6-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 140582338

Frequently Asked Questions

What is the IUPAC name of iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride?
The IUPAC name of iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride (CID 89388306) is iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride.
What is the SMILES notation for iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride?
The canonical SMILES for iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride is C/C(=N\c1ccccc1C(F)(F)F)c1cccc(/C(C)=N/c2ccccc2C(F)(F)F)n1.Cl.[Fe].
What is the InChIKey of iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride?
The InChIKey is JVVDKVDRWAULAG-ZBBGWERSSA-N. The full InChI is InChI=1S/C23H17F6N3.ClH.Fe/c1-14(30-20-10-5-3-8-16(20)22(24,25)26)18-12-7-13-19(32-18)15(2)31-21-11-6-4-9-17(21)23(27,28)29;;/h3-13H,1-2H3;1H;/b30-14+,31-15+;;.
What are the key properties of iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride?
iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride has a molecular weight of 541.70 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride is sourced from PubChem (CID 89388306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).