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937625-45-1 molecular structure
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3-[(2,4-difluorophenyl)methyl]azetidine

ChemBase ID: 167445
Molecular Formular: C10H11F2N
Molecular Mass: 183.1978464
Monoisotopic Mass: 183.0859558
SMILES and InChIs

SMILES:
C1(CNC1)Cc1c(cc(cc1)F)F
Canonical SMILES:
Fc1ccc(c(c1)F)CC1CNC1
InChI:
InChI=1S/C10H11F2N/c11-9-2-1-8(10(12)4-9)3-7-5-13-6-7/h1-2,4,7,13H,3,5-6H2
InChIKey:
AROGWOXHPFKLRV-UHFFFAOYSA-N

Cite this record

CBID:167445 http://www.chembase.cn/molecule-167445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2,4-difluorophenyl)methyl]azetidine
IUPAC Traditional name
3-[(2,4-difluorophenyl)methyl]azetidine
Synonyms
3-[(2,4-Difluorophenyl)methyl]azetidine
3-(2,4-difluorobenzyl)azetidine
CAS Number
937625-45-1
MDL Number
MFCD09052838
PubChem SID
162261578
PubChem CID
16780333

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16780333 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1914335  LogD (pH = 7.4) -0.69688916 
Log P 2.0386565  Molar Refractivity 47.135 cm3
Polarizability 17.768957 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.04 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D445955 external link
A 3-aryl substituted Azetidine (A813000) used in the preparation opioid receptor modulators.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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