1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine

C18H33F2NO3 — CID 135175119

IUPAC1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine
SMILESCC1CC(OCC(F)(F)COCCCOC2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C18H33F2NO3/c1-14-8-15(9-14)24-13-18(19,20)12-22-6-5-7-23-16-10-21(11-16)17(2,3)4/h14-16H,5-13H2,1-4H3
InChIKeyIVIPHSXMMWHWHW-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.34
Rot. Bonds10

About 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine

1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine (PubChem CID 135175119) has the molecular formula C18H33F2NO3 and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine
PubChem CID135175119
Molecular FormulaC18H33F2NO3
Molecular Weight349.46 g/mol
Exact Mass349.24
IUPAC Name1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine
SMILESCC1CC(OCC(F)(F)COCCCOC2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C18H33F2NO3/c1-14-8-15(9-14)24-13-18(19,20)12-22-6-5-7-23-16-10-21(11-16)17(2,3)4/h14-16H,5-13H2,1-4H3
InChIKeyIVIPHSXMMWHWHW-UHFFFAOYSA-N
XLogP3.34
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine?
The IUPAC name of 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine (CID 135175119) is 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine.
What is the SMILES notation for 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine?
The canonical SMILES for 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine is CC1CC(OCC(F)(F)COCCCOC2CN(C(C)(C)C)C2)C1.
What is the InChIKey of 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine?
The InChIKey is IVIPHSXMMWHWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2NO3/c1-14-8-15(9-14)24-13-18(19,20)12-22-6-5-7-23-16-10-21(11-16)17(2,3)4/h14-16H,5-13H2,1-4H3.
What are the key properties of 1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine?
1-tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine has a molecular weight of 349.46 g/mol, XLogP of 3.34, 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-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine is sourced from PubChem (CID 135175119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).