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159981-18-7 molecular structure
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6-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile

ChemBase ID: 97603
Molecular Formular: C8H5F3N2O
Molecular Mass: 202.1333096
Monoisotopic Mass: 202.03539745
SMILES and InChIs

SMILES:
n1c(ccc(c1)C#N)OCC(F)(F)F
Canonical SMILES:
N#Cc1ccc(nc1)OCC(F)(F)F
InChI:
InChI=1S/C8H5F3N2O/c9-8(10,11)5-14-7-2-1-6(3-12)4-13-7/h1-2,4H,5H2
InChIKey:
JCCWYJAWPPUERF-UHFFFAOYSA-N

Cite this record

CBID:97603 http://www.chembase.cn/molecule-97603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
IUPAC Traditional name
6-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
Synonyms
2-(2,2,2-Trifluoroethoxy)pyridine-5-carbonitrile
6-(2,2,2-Trifluoroethoxy)nicotinonitrile 98%
CAS Number
159981-18-7
MDL Number
MFCD00100036
PubChem SID
162084199
PubChem CID
2777123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC4821 external link Add to cart Please log in.
Data Source Data ID
PubChem 2777123 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.82552  H Acceptors
H Donor LogD (pH = 5.5) 2.003552 
LogD (pH = 7.4) 2.003552  Log P 2.003552 
Molar Refractivity 41.8495 cm3 Polarizability 15.1653595 Å3
Polar Surface Area 45.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
47-49°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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