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

C20H37F2NO4 — CID 166041680

IUPAC1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine
SMILESCC(C)OC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C20H37F2NO4/c1-15(2)27-17-9-16(10-17)25-8-6-7-24-13-20(21,22)14-26-18-11-23(12-18)19(3,4)5/h15-18H,6-14H2,1-5H3
InChIKeyQFNGLKUSKJSPKE-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.50
Rot. Bonds12

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

1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine (PubChem CID 166041680) has the molecular formula C20H37F2NO4 and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine
PubChem CID166041680
Molecular FormulaC20H37F2NO4
Molecular Weight393.52 g/mol
Exact Mass393.27
IUPAC Name1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine
SMILESCC(C)OC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C20H37F2NO4/c1-15(2)27-17-9-16(10-17)25-8-6-7-24-13-20(21,22)14-26-18-11-23(12-18)19(3,4)5/h15-18H,6-14H2,1-5H3
InChIKeyQFNGLKUSKJSPKE-UHFFFAOYSA-N
XLogP3.50
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.50
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 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine?
The IUPAC name of 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine (CID 166041680) is 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine.
What is the SMILES notation for 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine?
The canonical SMILES for 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine is CC(C)OC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1.
What is the InChIKey of 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine?
The InChIKey is QFNGLKUSKJSPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F2NO4/c1-15(2)27-17-9-16(10-17)25-8-6-7-24-13-20(21,22)14-26-18-11-23(12-18)19(3,4)5/h15-18H,6-14H2,1-5H3.
What are the key properties of 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine?
1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine has a molecular weight of 393.52 g/mol, XLogP of 3.50, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine is sourced from PubChem (CID 166041680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).