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438564-36-4 molecular structure
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5-nitro-2-(trifluoromethyl)pyridin-4-amine

ChemBase ID: 815755
Molecular Formular: C6H4F3N3O2
Molecular Mass: 207.1100696
Monoisotopic Mass: 207.02556104
SMILES and InChIs

SMILES:
n1c(cc(c(c1)[N+](=O)[O-])N)C(F)(F)F
Canonical SMILES:
[O-][N+](=O)c1cnc(cc1N)C(F)(F)F
InChI:
InChI=1S/C6H4F3N3O2/c7-6(8,9)5-1-3(10)4(2-11-5)12(13)14/h1-2H,(H2,10,11)
InChIKey:
PVCDQWOCSKSIQG-UHFFFAOYSA-N

Cite this record

CBID:815755 http://www.chembase.cn/molecule-815755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2-(trifluoromethyl)pyridin-4-amine
IUPAC Traditional name
5-nitro-2-(trifluoromethyl)pyridin-4-amine
Synonyms
5-nitro-2-(trifluoromethyl)pyridin-4-amine
CAS Number
438564-36-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38167 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38167 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.454628  H Acceptors
H Donor LogD (pH = 5.5) 1.7803248 
LogD (pH = 7.4) 1.7803304  Log P 1.7803304 
Molar Refractivity 40.5237 cm3 Polarizability 14.089347 Å3
Polar Surface Area 82.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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