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869944-64-9 molecular structure
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[(4-fluorophenyl)methyl](hexyl)amine

ChemBase ID: 299830
Molecular Formular: C13H20FN
Molecular Mass: 209.3030032
Monoisotopic Mass: 209.15797787
SMILES and InChIs

SMILES:
CCCCCCNCc1ccc(cc1)F
Canonical SMILES:
CCCCCCNCc1ccc(cc1)F
InChI:
InChI=1S/C13H20FN/c1-2-3-4-5-10-15-11-12-6-8-13(14)9-7-12/h6-9,15H,2-5,10-11H2,1H3
InChIKey:
WGXHQYXULSKOLA-UHFFFAOYSA-N

Cite this record

CBID:299830 http://www.chembase.cn/molecule-299830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-fluorophenyl)methyl](hexyl)amine
IUPAC Traditional name
[(4-fluorophenyl)methyl](hexyl)amine
Synonyms
N-(4-Fluorobenzyl)-1-hexylamine
4-Fluoro-N-n-hexylbenzylamine
CAS Number
869944-64-9
MDL Number
MFCD04482300
PubChem SID
180685361
PubChem CID
4716765

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 4716765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6878595  LogD (pH = 7.4) 1.606181 
Log P 3.887333  Molar Refractivity 62.598 cm3
Polarizability 24.396397 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-P501A 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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