5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline

C28H31F2N3O2Si — CID 171795472

About 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline

5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline (PubChem CID 171795472) has the molecular formula C28H31F2N3O2Si and a molecular weight of 507.66 g/mol. Its IUPAC name is 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline.

Molecular Properties

• Compound Name: 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
• PubChem CID: 171795472
• Molecular Formula: C28H31F2N3O2Si
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.22
• IUPAC Name: 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
• SMILES: Cc1ccc(-c2noc(CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(F)F)n2)cc1N
• InChI: InChI=1S/C28H31F2N3O2Si/c1-19-15-16-20(17-23(19)31)27-32-25(34-33-27)18-24(26(29)30)35-36(28(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-17,24,26H,18,31H2,1-4H3
• InChIKey: HSBSUOSKPKEFMS-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 74.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?

The IUPAC name of 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline (CID 171795472) is 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline.

What is the SMILES notation for 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?

The canonical SMILES for 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline is Cc1ccc(-c2noc(CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(F)F)n2)cc1N.

What is the InChIKey of 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?

The InChIKey is HSBSUOSKPKEFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O2Si/c1-19-15-16-20(17-23(19)31)27-32-25(34-33-27)18-24(26(29)30)35-36(28(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-17,24,26H,18,31H2,1-4H3.

What are the key properties of 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline?

5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline has a molecular weight of 507.66 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline is sourced from PubChem (CID 171795472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).