4-iodo-2,3-dimethoxy-5-(trifluoromethyl)pyridine

• ChemBase ID: 54502
• Molecular Formular: C8H7F3INO2
• Molecular Mass: 333.0463596
• Monoisotopic Mass: 332.94736113
• SMILES: c1(cnc(c(c1I)OC)OC)C(F)(F)F
• Canonical SMILES: COc1c(OC)ncc(c1I)C(F)(F)F
• InChI: InChI=1S/C8H7F3INO2/c1-14-6-5(12)4(8(9,10)11)3-13-7(6)15-2/h3H,1-2H3
• InChIKey: ZFISGSRXCHTAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,3-dimethoxy-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-iodo-2,3-dimethoxy-5-(trifluoromethyl)pyridine
• Synonyms: 4-Iodo-2,3-dimethoxy-5-(trifluoromethyl)pyridine; 4-Iodo-2,3-dimethoxy-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD18374095
• PubChem SID: 162059265
• PubChem CID: 50989276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.841477
• LogD (pH = 7.4): 2.8414812
• Log P: 2.8414814
• Molar Refractivity: 56.4772 cm^3
• Polarizability: 21.435144 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7F3INO2

DETAILS

Sigma Aldrich - ADE000161

Other Notes
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