3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine

C18H33F2NO4 — CID 166662786

IUPAC3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine
SMILESCN1CC(OCC(F)(F)COCCCOC2CC(OC(C)(C)C)C2)C1
InChIInChI=1S/C18H33F2NO4/c1-17(2,3)25-15-8-14(9-15)23-7-5-6-22-12-18(19,20)13-24-16-10-21(4)11-16/h14-16H,5-13H2,1-4H3
InChIKeyLIXHLKYGXDMXRO-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.72
Rot. Bonds11

About 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine

3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine (PubChem CID 166662786) has the molecular formula C18H33F2NO4 and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine.

Molecular Properties

Compound Name3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine
PubChem CID166662786
Molecular FormulaC18H33F2NO4
Molecular Weight365.46 g/mol
Exact Mass365.24
IUPAC Name3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine
SMILESCN1CC(OCC(F)(F)COCCCOC2CC(OC(C)(C)C)C2)C1
InChIInChI=1S/C18H33F2NO4/c1-17(2,3)25-15-8-14(9-15)23-7-5-6-22-12-18(19,20)13-24-16-10-21(4)11-16/h14-16H,5-13H2,1-4H3
InChIKeyLIXHLKYGXDMXRO-UHFFFAOYSA-N
XLogP2.72
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine?
The IUPAC name of 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine (CID 166662786) is 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine.
What is the SMILES notation for 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine?
The canonical SMILES for 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine is CN1CC(OCC(F)(F)COCCCOC2CC(OC(C)(C)C)C2)C1.
What is the InChIKey of 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine?
The InChIKey is LIXHLKYGXDMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2NO4/c1-17(2,3)25-15-8-14(9-15)23-7-5-6-22-12-18(19,20)13-24-16-10-21(4)11-16/h14-16H,5-13H2,1-4H3.
What are the key properties of 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine?
3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine has a molecular weight of 365.46 g/mol, XLogP of 2.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine is sourced from PubChem (CID 166662786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).