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356531-58-3 molecular structure
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N-[(4-fluorophenyl)methyl]-3,5-dimethylaniline

ChemBase ID: 299452
Molecular Formular: C15H16FN
Molecular Mass: 229.2926432
Monoisotopic Mass: 229.12667774
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)NCc1ccc(cc1)F)C
Canonical SMILES:
Fc1ccc(cc1)CNc1cc(C)cc(c1)C
InChI:
InChI=1S/C15H16FN/c1-11-7-12(2)9-15(8-11)17-10-13-3-5-14(16)6-4-13/h3-9,17H,10H2,1-2H3
InChIKey:
CSGJHBRCKROCSA-UHFFFAOYSA-N

Cite this record

CBID:299452 http://www.chembase.cn/molecule-299452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-fluorophenyl)methyl]-3,5-dimethylaniline
IUPAC Traditional name
N-[(4-fluorophenyl)methyl]-3,5-dimethylaniline
Synonyms
N-(3,5-Dimethylphenyl)-4-fluorobenzylamine
N-(4-Fluorobenzyl)-3,5-dimethylaniline
CAS Number
356531-58-3
MDL Number
MFCD03210773
PubChem SID
180684983
PubChem CID
28477388

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28477388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.321564  LogD (pH = 7.4) 4.339804 
Log P 4.3400416  Molar Refractivity 71.1632 cm3
Polarizability 26.084877 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
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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