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1019542-69-8 molecular structure
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N-[(4-fluorophenyl)methyl]-3,4-dimethoxyaniline

ChemBase ID: 299806
Molecular Formular: C15H16FNO2
Molecular Mass: 261.2914432
Monoisotopic Mass: 261.11650698
SMILES and InChIs

SMILES:
Fc1ccc(CNc2cc(c(cc2)OC)OC)cc1
Canonical SMILES:
COc1cc(NCc2ccc(cc2)F)ccc1OC
InChI:
InChI=1S/C15H16FNO2/c1-18-14-8-7-13(9-15(14)19-2)17-10-11-3-5-12(16)6-4-11/h3-9,17H,10H2,1-2H3
InChIKey:
HNTRLHCVROKZFX-UHFFFAOYSA-N

Cite this record

CBID:299806 http://www.chembase.cn/molecule-299806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-fluorophenyl)methyl]-3,4-dimethoxyaniline
IUPAC Traditional name
N-[(4-fluorophenyl)methyl]-3,4-dimethoxyaniline
Synonyms
N-(3,4-Dimethoxyphenyl)-4-fluorobenzylamine
N-(4-Fluorobenzyl)-3,4-dimethoxyaniline
CAS Number
1019542-69-8
PubChem SID
180685337
PubChem CID
28447096

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28447096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.950671  LogD (pH = 7.4) 2.997229 
Log P 2.9978564  Molar Refractivity 74.0072 cm3
Polarizability 27.59204 Å3 Polar Surface Area 30.49 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
26-37-60 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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