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1026039-34-8 molecular structure
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2-amino-6-(trifluoromethyl)pyridine-3-carbonitrile

ChemBase ID: 798890
Molecular Formular: C7H4F3N3
Molecular Mass: 187.1219696
Monoisotopic Mass: 187.0357318
SMILES and InChIs

SMILES:
c1c(c(nc(c1)C(F)(F)F)N)C#N
Canonical SMILES:
N#Cc1ccc(nc1N)C(F)(F)F
InChI:
InChI=1S/C7H4F3N3/c8-7(9,10)5-2-1-4(3-11)6(12)13-5/h1-2H,(H2,12,13)
InChIKey:
MFPSSYSUIOLNLO-UHFFFAOYSA-N

Cite this record

CBID:798890 http://www.chembase.cn/molecule-798890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-(trifluoromethyl)pyridine-3-carbonitrile
IUPAC Traditional name
2-amino-6-(trifluoromethyl)pyridine-3-carbonitrile
Synonyms
2-amino-6-(trifluoromethyl)nicotinonitrile
CAS Number
1026039-34-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12599 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12599 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.019854  H Acceptors
H Donor LogD (pH = 5.5) 1.6408994 
LogD (pH = 7.4) 1.6408999  Log P 1.6409 
Molar Refractivity 40.2383 cm3 Polarizability 13.7721 Å3
Polar Surface Area 62.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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