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1039817-22-5 molecular structure
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[(3-fluorophenyl)methyl][(2-methylphenyl)methyl]amine

ChemBase ID: 299849
Molecular Formular: C15H16FN
Molecular Mass: 229.2926432
Monoisotopic Mass: 229.12667774
SMILES and InChIs

SMILES:
Cc1ccccc1CNCc1cccc(c1)F
Canonical SMILES:
Fc1cccc(c1)CNCc1ccccc1C
InChI:
InChI=1S/C15H16FN/c1-12-5-2-3-7-14(12)11-17-10-13-6-4-8-15(16)9-13/h2-9,17H,10-11H2,1H3
InChIKey:
JJWCQOAYIPNKPL-UHFFFAOYSA-N

Cite this record

CBID:299849 http://www.chembase.cn/molecule-299849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-fluorophenyl)methyl][(2-methylphenyl)methyl]amine
IUPAC Traditional name
[(3-fluorophenyl)methyl][(2-methylphenyl)methyl]amine
Synonyms
N-(3-Fluorobenzyl)-2-methylbenzylamine
CAS Number
1039817-22-5
PubChem SID
180685380
PubChem CID
28832591

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 28832591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8930932  LogD (pH = 7.4) 2.3921754 
Log P 3.9121912  Molar Refractivity 69.1762 cm3
Polarizability 26.55523 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
27-36-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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