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418792-57-1 molecular structure
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[(3-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine

ChemBase ID: 13232
Molecular Formular: C15H16FNO
Molecular Mass: 245.2920432
Monoisotopic Mass: 245.12159236
SMILES and InChIs

SMILES:
c1c(ccc(c1)CNCc1cc(ccc1)F)OC
Canonical SMILES:
COc1ccc(cc1)CNCc1cccc(c1)F
InChI:
InChI=1S/C15H16FNO/c1-18-15-7-5-12(6-8-15)10-17-11-13-3-2-4-14(16)9-13/h2-9,17H,10-11H2,1H3
InChIKey:
SAEBHLLFWLCZQP-UHFFFAOYSA-N

Cite this record

CBID:13232 http://www.chembase.cn/molecule-13232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
IUPAC Traditional name
[(3-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
Synonyms
N-(3-Fluorobenzyl)-4-methoxybenzylamine
(3-fluorobenzyl)(4-methoxybenzyl)amine
(3-Fluoro-benzyl)-(4-methoxy-benzyl)-amine
CAS Number
418792-57-1
MDL Number
MFCD01135285
PubChem SID
160976539
PubChem CID
791850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 791850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2899314  LogD (pH = 7.4) 1.8661904 
Log P 3.2410984  Molar Refractivity 70.5982 cm3
Polarizability 27.292074 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
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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