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1121589-53-4 molecular structure
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3-[(2-fluorophenyl)methoxy]azetidine

ChemBase ID: 45978
Molecular Formular: C10H12FNO
Molecular Mass: 181.2067832
Monoisotopic Mass: 181.09029223
SMILES and InChIs

SMILES:
N1CC(OCc2c(F)cccc2)C1
Canonical SMILES:
Fc1ccccc1COC1CNC1
InChI:
InChI=1S/C10H12FNO/c11-10-4-2-1-3-8(10)7-13-9-5-12-6-9/h1-4,9,12H,5-7H2
InChIKey:
UCIKVUFCBYNXKW-UHFFFAOYSA-N

Cite this record

CBID:45978 http://www.chembase.cn/molecule-45978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-fluorophenyl)methoxy]azetidine
IUPAC Traditional name
3-[(2-fluorophenyl)methoxy]azetidine
Synonyms
3-[(2-Fluorobenzyl)oxy]azetidine
CAS Number
1121589-53-4
MDL Number
MFCD11874542
PubChem SID
162050741
PubChem CID
25220692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4390738  LogD (pH = 7.4) 0.1339016 
Log P 1.5155632  Molar Refractivity 48.2671 cm3
Polarizability 18.838821 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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