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1036027-52-7 molecular structure
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5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]pyridin-2-amine

ChemBase ID: 33003
Molecular Formular: C11H13F3N2Si
Molecular Mass: 258.3150296
Monoisotopic Mass: 258.08000962
SMILES and InChIs

SMILES:
c1(cnc(c(c1)C#C[Si](C)(C)C)N)C(F)(F)F
Canonical SMILES:
FC(c1cnc(c(c1)C#C[Si](C)(C)C)N)(F)F
InChI:
InChI=1S/C11H13F3N2Si/c1-17(2,3)5-4-8-6-9(11(12,13)14)7-16-10(8)15/h6-7H,1-3H3,(H2,15,16)
InChIKey:
KLSNMJYIWORYMD-UHFFFAOYSA-N

Cite this record

CBID:33003 http://www.chembase.cn/molecule-33003.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]pyridin-2-amine
IUPAC Traditional name
5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]pyridin-2-amine
Synonyms
5-(Trifluoromethyl)-3-((trimethylsilyl)ethynyl)pyridin-2-amine
5-(Trifluoromethyl)-3-((trimethylsilyl)ethynyl)-pyridin-2-amine
5-(Trifluoromethyl)-3-((trimethylsilyl)ethynyl)pyridin-2-amine
CAS Number
1036027-52-7
MDL Number
MFCD12026753
PubChem SID
160996310
PubChem CID
46736871

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4567823  LogD (pH = 7.4) 3.5310628 
Log P 3.5321  Molar Refractivity 55.1253 cm3
Polarizability 22.730598 Å3 Polar Surface Area 38.91 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H13F3N2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000615 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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