1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine

C21H39F2NO3 — CID 140899182

About 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine

1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine (PubChem CID 140899182) has the molecular formula C21H39F2NO3 and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine
• PubChem CID: 140899182
• Molecular Formula: C21H39F2NO3
• Molecular Weight: 391.54 g/mol
• Exact Mass: 391.29
• IUPAC Name: 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine
• SMILES: CC(C)(C)C1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1
• InChI: InChI=1S/C21H39F2NO3/c1-19(2,3)16-10-17(11-16)26-9-7-8-25-14-21(22,23)15-27-18-12-24(13-18)20(4,5)6/h16-18H,7-15H2,1-6H3
• InChIKey: ADVBYQFYVMKZDG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.54
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine?

The IUPAC name of 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine (CID 140899182) is 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine.

What is the SMILES notation for 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine?

The canonical SMILES for 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine is CC(C)(C)C1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1.

What is the InChIKey of 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine?

The InChIKey is ADVBYQFYVMKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F2NO3/c1-19(2,3)16-10-17(11-16)26-9-7-8-25-14-21(22,23)15-27-18-12-24(13-18)20(4,5)6/h16-18H,7-15H2,1-6H3.

What are the key properties of 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine?

1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine has a molecular weight of 391.54 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[3-[3-(3-tert-butylcyclobutyl)oxypropoxy]-2,2-difluoropropoxy]azetidine is sourced from PubChem (CID 140899182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).