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211308-82-6 molecular structure
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3-iodo-5-(trifluoromethyl)pyridin-2-amine

ChemBase ID: 43579
Molecular Formular: C6H4F3IN2
Molecular Mass: 288.0090396
Monoisotopic Mass: 287.9371308
SMILES and InChIs

SMILES:
c1c(cnc(c1I)N)C(F)(F)F
Canonical SMILES:
Nc1ncc(cc1I)C(F)(F)F
InChI:
InChI=1S/C6H4F3IN2/c7-6(8,9)3-1-4(10)5(11)12-2-3/h1-2H,(H2,11,12)
InChIKey:
VOBRARFDTYAAFC-UHFFFAOYSA-N

Cite this record

CBID:43579 http://www.chembase.cn/molecule-43579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-5-(trifluoromethyl)pyridin-2-amine
IUPAC Traditional name
3-iodo-5-(trifluoromethyl)pyridin-2-amine
Synonyms
3-Iodo-5-(trifluoromethyl)pyridin-2-amine
3-Iodo-5-(trifluoromethyl)-2-pyridinylamine
3-Iodo-5-(trifluoromethyl)pyridin-2-amine
CAS Number
211308-82-6
MDL Number
MFCD10697686
PubChem SID
162048342
PubChem CID
15350914

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3121634  LogD (pH = 7.4) 2.327696 
Log P 2.327898  Molar Refractivity 48.2512 cm3
Polarizability 17.516586 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97 - 98 °C expand Show data source
97-98°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4F3IN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000574 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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