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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 1228665-88-0
• MDL Number: MFCD15530306
• PubChem SID: 162056398
• PubChem CID: 46318169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.258394
• LogD (pH = 7.4): 4.258394
• Log P: 4.258394
• Molar Refractivity: 74.1403 cm^3
• Polarizability: 27.73351 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9FI2N2

DETAILS

Sigma Aldrich - ADE000824

Other Notes
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