3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine

C15H27F2NO4 — CID 135173449

IUPAC3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine
SMILESCOC1CC(OCCCOCC(F)(F)COC2CN(C)C2)C1
InChIInChI=1S/C15H27F2NO4/c1-18-8-14(9-18)22-11-15(16,17)10-20-4-3-5-21-13-6-12(7-13)19-2/h12-14H,3-11H2,1-2H3
InChIKeyUHNZVOAZEZAQCB-UHFFFAOYSA-N
MW323.38 g/mol
LogP1.55
Rot. Bonds11

About 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine

3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine (PubChem CID 135173449) has the molecular formula C15H27F2NO4 and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine.

Molecular Properties

Compound Name3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine
PubChem CID135173449
Molecular FormulaC15H27F2NO4
Molecular Weight323.38 g/mol
Exact Mass323.19
IUPAC Name3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine
SMILESCOC1CC(OCCCOCC(F)(F)COC2CN(C)C2)C1
InChIInChI=1S/C15H27F2NO4/c1-18-8-14(9-18)22-11-15(16,17)10-20-4-3-5-21-13-6-12(7-13)19-2/h12-14H,3-11H2,1-2H3
InChIKeyUHNZVOAZEZAQCB-UHFFFAOYSA-N
XLogP1.55
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.55
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-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine?
The IUPAC name of 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine (CID 135173449) is 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine.
What is the SMILES notation for 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine?
The canonical SMILES for 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine is COC1CC(OCCCOCC(F)(F)COC2CN(C)C2)C1.
What is the InChIKey of 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine?
The InChIKey is UHNZVOAZEZAQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO4/c1-18-8-14(9-18)22-11-15(16,17)10-20-4-3-5-21-13-6-12(7-13)19-2/h12-14H,3-11H2,1-2H3.
What are the key properties of 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine?
3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine has a molecular weight of 323.38 g/mol, XLogP of 1.55, 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-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine is sourced from PubChem (CID 135173449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).