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95727-86-9 molecular structure
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5-(trifluoromethyl)pyridine-2-carbonitrile

ChemBase ID: 29743
Molecular Formular: C7H3F3N2
Molecular Mass: 172.1073296
Monoisotopic Mass: 172.02483277
SMILES and InChIs

SMILES:
c1(ccc(cn1)C(F)(F)F)C#N
Canonical SMILES:
N#Cc1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C7H3F3N2/c8-7(9,10)5-1-2-6(3-11)12-4-5/h1-2,4H
InChIKey:
WDSCJULUXJSJOX-UHFFFAOYSA-N

Cite this record

CBID:29743 http://www.chembase.cn/molecule-29743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)pyridine-2-carbonitrile
IUPAC Traditional name
5-(trifluoromethyl)pyridine-2-carbonitrile
Synonyms
2-Cyano-5-(trifluoromethyl)pyridine
2-Cyano-5-(trifluoromethyl)pyridine
5-(Trifluoromethyl)pyridine-2-carbonitrile
5-(Trifluoromethyl)picolinonitrile
CAS Number
95727-86-9
MDL Number
MFCD01001119
PubChem SID
160993050
PubChem CID
1535372

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8753674  LogD (pH = 7.4) 1.8753684 
Log P 1.8753684  Molar Refractivity 35.2244 cm3
Polarizability 12.592099 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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