2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C22H16F5IrN5-2 — CID 20807353

About 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807353) has the molecular formula C22H16F5IrN5-2 and a molecular weight of 637.61 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 20807353
• Molecular Formula: C22H16F5IrN5-2
• Molecular Weight: 637.61 g/mol
• Exact Mass: 638.10
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C13H11F2N2.C9H5F3N3.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3,5-8H,1-2H3;1-5H;/q2*-1
• InChIKey: WRFFMFKRZRDWBF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 56.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807353) is 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is WRFFMFKRZRDWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.C9H5F3N3.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3,5-8H,1-2H3;1-5H;/q2*-1;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 637.61 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).