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1142192-57-1 molecular structure
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3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 33025
Molecular Formular: C8H4F3IN2
Molecular Mass: 312.0304396
Monoisotopic Mass: 311.9371308
SMILES and InChIs

SMILES:
c1(cnc2c(c1)c(c[nH]2)I)C(F)(F)F
Canonical SMILES:
FC(c1cnc2c(c1)c(I)c[nH]2)(F)F
InChI:
InChI=1S/C8H4F3IN2/c9-8(10,11)4-1-5-6(12)3-14-7(5)13-2-4/h1-3H,(H,13,14)
InChIKey:
NSRVALWCFIYTLR-UHFFFAOYSA-N

Cite this record

CBID:33025 http://www.chembase.cn/molecule-33025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
Synonyms
3-Iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
3-Iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]-pyridine
3-Iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
1142192-57-1
MDL Number
MFCD11857744
PubChem SID
160996332
PubChem CID
46736888

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.947616  H Acceptors
H Donor LogD (pH = 5.5) 3.0281441 
LogD (pH = 7.4) 3.0285847  Log P 3.0285904 
Molar Refractivity 54.2764 cm3 Polarizability 20.657967 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205 - 207 °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
Empirical Formula (Hill Notation)
C8H4F3IN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001013 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

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