2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H15F8N3O — CID 59399096

About 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 59399096) has the molecular formula C21H15F8N3O and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 59399096
• Molecular Formula: C21H15F8N3O
• Molecular Weight: 477.36 g/mol
• Exact Mass: 477.11
• IUPAC Name: 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: CC(C)(c1cccc(-c2ccc(F)nc2F)n1)c1cccc(C(O)(C(F)(F)F)C(F)(F)F)n1
• InChI: InChI=1S/C21H15F8N3O/c1-18(2,13-6-3-5-12(30-13)11-9-10-16(22)32-17(11)23)14-7-4-8-15(31-14)19(33,20(24,25)26)21(27,28)29/h3-10,33H,1-2H3
• InChIKey: IFEFEOFJKXVRNU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 58.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 59399096) is 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)(c1cccc(-c2ccc(F)nc2F)n1)c1cccc(C(O)(C(F)(F)F)C(F)(F)F)n1.

What is the InChIKey of 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is IFEFEOFJKXVRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F8N3O/c1-18(2,13-6-3-5-12(30-13)11-9-10-16(22)32-17(11)23)14-7-4-8-15(31-14)19(33,20(24,25)26)21(27,28)29/h3-10,33H,1-2H3.

What are the key properties of 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 477.36 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 59399096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).