3-iodo-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 43579
• Molecular Formular: C6H4F3IN2
• Molecular Mass: 288.0090396
• Monoisotopic Mass: 287.9371308
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 211308-82-6
• MDL Number: MFCD10697686
• PubChem SID: 162048342
• PubChem CID: 15350914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3121634
• LogD (pH = 7.4): 2.327696
• Log P: 2.327898
• Molar Refractivity: 48.2512 cm^3
• Polarizability: 17.516586 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 98 °C; 97-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4F3IN2

DETAILS

Sigma Aldrich - ADE000574

Other Notes
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