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379670-42-5 molecular structure
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2-ethynyl-5-(trifluoromethyl)pyridine

ChemBase ID: 97787
Molecular Formular: C8H4F3N
Molecular Mass: 171.1192696
Monoisotopic Mass: 171.02958379
SMILES and InChIs

SMILES:
n1c(ccc(c1)C(F)(F)F)C#C
Canonical SMILES:
C#Cc1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C8H4F3N/c1-2-7-4-3-6(5-12-7)8(9,10)11/h1,3-5H
InChIKey:
PISOZFXTSONWKH-UHFFFAOYSA-N

Cite this record

CBID:97787 http://www.chembase.cn/molecule-97787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-5-(trifluoromethyl)pyridine
IUPAC Traditional name
2-ethynyl-5-(trifluoromethyl)pyridine
Synonyms
[5-(Trifluoromethyl)pyridin-2-yl]acetylene
6-Ethynyl-alpha,alpha,alpha-trifluoro-3-picoline
2-Ethynyl-5-(trifluoromethyl)pyridine
CAS Number
379670-42-5
MDL Number
MFCD13189717
PubChem SID
162084338
PubChem CID
71299623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1696432  LogD (pH = 7.4) 2.1701016 
Log P 2.1701076  Molar Refractivity 34.6751 cm3
Polarizability 13.224739 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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