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914381-27-4 molecular structure
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N-[2-(3-fluorophenyl)ethyl]dodecanamide

ChemBase ID: 169166
Molecular Formular: C20H32FNO
Molecular Mass: 321.4725832
Monoisotopic Mass: 321.24679287
SMILES and InChIs

SMILES:
c1(cccc(c1)CCNC(=O)CCCCCCCCCCC)F
Canonical SMILES:
CCCCCCCCCCCC(=O)NCCc1cccc(c1)F
InChI:
InChI=1S/C20H32FNO/c1-2-3-4-5-6-7-8-9-10-14-20(23)22-16-15-18-12-11-13-19(21)17-18/h11-13,17H,2-10,14-16H2,1H3,(H,22,23)
InChIKey:
NHWLFIDZHVSOSZ-UHFFFAOYSA-N

Cite this record

CBID:169166 http://www.chembase.cn/molecule-169166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(3-fluorophenyl)ethyl]dodecanamide
IUPAC Traditional name
N-[2-(3-fluorophenyl)ethyl]dodecanamide
Synonyms
N-[2-(3-Fluorophenyl)ethyl]dodecanamide
N-(3-Fluorophenethyl)dodecanamide
CAS Number
914381-27-4
PubChem SID
162263298
PubChem CID
45039277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F595160 external link Add to cart
PubChem 45039277 external link
Data Source Data ID Price
TRC
F595160 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.355097  H Acceptors
H Donor LogD (pH = 5.5) 6.050877 
LogD (pH = 7.4) 6.050878  Log P 6.050878 
Molar Refractivity 94.9825 cm3 Polarizability 36.96715 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F595160 external link
Isoquinolinium derivative HWY 5069 Spc1 kinase inhibitor.

REFERENCES

REFERENCES

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  • • Chang, L., et al.: Nature, 410, 37 (2001)
  • • Weston, C., et al.: Science, 296, 2345 (2001)
  • • Gum, R., et al.: J. Biol. Chem., 273, 15605 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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