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1228665-88-0 molecular structure
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2-fluoro-3,4-diiodo-6-(pyrrolidin-1-yl)pyridine

ChemBase ID: 51635
Molecular Formular: C9H9FI2N2
Molecular Mass: 417.9885032
Monoisotopic Mass: 417.88392252
SMILES and InChIs

SMILES:
c1(c(nc(cc1I)N1CCCC1)F)I
Canonical SMILES:
Ic1c(I)cc(nc1F)N1CCCC1
InChI:
InChI=1S/C9H9FI2N2/c10-9-8(12)6(11)5-7(13-9)14-3-1-2-4-14/h5H,1-4H2
InChIKey:
YEFDZAFDZLXQMO-UHFFFAOYSA-N

Cite this record

CBID:51635 http://www.chembase.cn/molecule-51635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-3,4-diiodo-6-(pyrrolidin-1-yl)pyridine
IUPAC Traditional name
2-fluoro-3,4-diiodo-6-(pyrrolidin-1-yl)pyridine
Synonyms
2-Fluoro-3,4-diiodo-6-(pyrrolidin-1-yl)pyridine
2-Fluoro-3,4-diiodo-6-(pyrrolidin-1-yl)pyridine
CAS Number
1228665-88-0
MDL Number
MFCD15530306
PubChem SID
162056398
PubChem CID
46318169

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.258394  LogD (pH = 7.4) 4.258394 
Log P 4.258394  Molar Refractivity 74.1403 cm3
Polarizability 27.73351 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
97% expand Show data source
Empirical Formula (Hill Notation)
C9H9FI2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000824 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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