2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine

C18H33F2NO4 — CID 139571984

IUPAC2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine
SMILESCOC1CC(OCCCOCC(F)(F)COCC2CCN2C(C)C)C1
InChIInChI=1S/C18H33F2NO4/c1-14(2)21-6-5-15(21)11-24-13-18(19,20)12-23-7-4-8-25-17-9-16(10-17)22-3/h14-17H,4-13H2,1-3H3
InChIKeyOOJQIVYESDSEDB-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.72
Rot. Bonds13

About 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine

2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine (PubChem CID 139571984) has the molecular formula C18H33F2NO4 and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine.

Molecular Properties

Compound Name2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine
PubChem CID139571984
Molecular FormulaC18H33F2NO4
Molecular Weight365.46 g/mol
Exact Mass365.24
IUPAC Name2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine
SMILESCOC1CC(OCCCOCC(F)(F)COCC2CCN2C(C)C)C1
InChIInChI=1S/C18H33F2NO4/c1-14(2)21-6-5-15(21)11-24-13-18(19,20)12-23-7-4-8-25-17-9-16(10-17)22-3/h14-17H,4-13H2,1-3H3
InChIKeyOOJQIVYESDSEDB-UHFFFAOYSA-N
XLogP2.72
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
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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Related Compounds

1-Tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine
CID 134488936
3-[3-[2,2-Difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine
CID 134579479
3-[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine
CID 134579480
3-[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine
CID 135173449
3-[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine;ethane
CID 142365639
Ethane;3-[3-[3-(3-ethoxycyclobutyl)oxypropoxy]-2,2-difluoropropoxy]-1-methylazetidine
CID 142386398
1-Tert-butyl-3-[3-[2,2-difluoro-3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine
CID 146605947
1-Tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine
CID 146605948
3-[2,2-Difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine
CID 147202262
3-[3-[2,2-Difluoro-3-(1-propan-2-ylazetidin-3-yl)oxypropoxy]propoxy]cyclobutan-1-ol
CID 153544564
1-Tert-butyl-3-[2,2-difluoro-3-[3-(3-propan-2-yloxycyclobutyl)oxypropoxy]propoxy]azetidine
CID 166041680
3-[2,2-Difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]-1-methylazetidine
CID 166662786

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine?
The IUPAC name of 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine (CID 139571984) is 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine.
What is the SMILES notation for 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine?
The canonical SMILES for 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine is COC1CC(OCCCOCC(F)(F)COCC2CCN2C(C)C)C1.
What is the InChIKey of 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine?
The InChIKey is OOJQIVYESDSEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2NO4/c1-14(2)21-6-5-15(21)11-24-13-18(19,20)12-23-7-4-8-25-17-9-16(10-17)22-3/h14-17H,4-13H2,1-3H3.
What are the key properties of 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine?
2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine has a molecular weight of 365.46 g/mol, XLogP of 2.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine is sourced from PubChem (CID 139571984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).