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1261365-60-9 molecular structure
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5-(trifluoromethyl)-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 54559
Molecular Formular: C13H13F3N2Si
Molecular Mass: 282.3364296
Monoisotopic Mass: 282.08000962
SMILES and InChIs

SMILES:
c1(cnc2c(c1C#C[Si](C)(C)C)cc[nH]2)C(F)(F)F
Canonical SMILES:
C[Si](C#Cc1c2cc[nH]c2ncc1C(F)(F)F)(C)C
InChI:
InChI=1S/C13H13F3N2Si/c1-19(2,3)7-5-9-10-4-6-17-12(10)18-8-11(9)13(14,15)16/h4,6,8H,1-3H3,(H,17,18)
InChIKey:
NWYBHFXLBJIPMT-UHFFFAOYSA-N

Cite this record

CBID:54559 http://www.chembase.cn/molecule-54559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
5-(trifluoromethyl)-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
Synonyms
5-(Trifluoromethyl)-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine
5-(Trifluoromethyl)-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
1261365-60-9
MDL Number
MFCD18374151
PubChem SID
162059322
PubChem CID
50987485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50987485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.404944  H Acceptors
H Donor LogD (pH = 5.5) 4.146325 
LogD (pH = 7.4) 4.147979  Log P 4.148 
Molar Refractivity 61.1505 cm3 Polarizability 26.045279 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C13H13F3N2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001117 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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