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

C17H31F2NO4 — CID 134579480

IUPAC3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine
SMILESCOC1CC(OCCCOCC(F)(F)COC2CN(C(C)C)C2)C1
InChIInChI=1S/C17H31F2NO4/c1-13(2)20-9-16(10-20)24-12-17(18,19)11-22-5-4-6-23-15-7-14(8-15)21-3/h13-16H,4-12H2,1-3H3
InChIKeyYYZRAHBINPNAHV-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.33
Rot. Bonds12

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

3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine (PubChem CID 134579480) has the molecular formula C17H31F2NO4 and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine.

Molecular Properties

Compound Name3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine
PubChem CID134579480
Molecular FormulaC17H31F2NO4
Molecular Weight351.43 g/mol
Exact Mass351.22
IUPAC Name3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine
SMILESCOC1CC(OCCCOCC(F)(F)COC2CN(C(C)C)C2)C1
InChIInChI=1S/C17H31F2NO4/c1-13(2)20-9-16(10-20)24-12-17(18,19)11-22-5-4-6-23-15-7-14(8-15)21-3/h13-16H,4-12H2,1-3H3
InChIKeyYYZRAHBINPNAHV-UHFFFAOYSA-N
XLogP2.33
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.33
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-methylazetidine
CID 135173449
1-Tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine
CID 135175119
2-[[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine
CID 139571984
3-[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine;ethane
CID 142365639
3-[3-[2,2-Difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]-1-ethylazetidine;propane
CID 142386103
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

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine?
The IUPAC name of 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine (CID 134579480) is 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine.
What is the SMILES notation for 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine?
The canonical SMILES for 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine is COC1CC(OCCCOCC(F)(F)COC2CN(C(C)C)C2)C1.
What is the InChIKey of 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine?
The InChIKey is YYZRAHBINPNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2NO4/c1-13(2)20-9-16(10-20)24-12-17(18,19)11-22-5-4-6-23-15-7-14(8-15)21-3/h13-16H,4-12H2,1-3H3.
What are the key properties of 3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine?
3-[2,2-difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine has a molecular weight of 351.43 g/mol, XLogP of 2.33, 12 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-propan-2-ylazetidine is sourced from PubChem (CID 134579480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).