N-[3-iodo-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 54418
• Molecular Formular: C11H12F3IN2O
• Molecular Mass: 372.1254596
• Monoisotopic Mass: 371.99464567
• SMILES: c1(cnc(c(c1)I)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(cc1I)C(F)(F)F
• InChI: InChI=1S/C11H12F3IN2O/c1-10(2,3)9(18)17-8-7(15)4-6(5-16-8)11(12,13)14/h4-5H,1-3H3,(H,16,17,18)
• InChIKey: QHTWALZDQQXFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-iodo-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[3-iodo-5-(trifluoromethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(3-Iodo-5-(trifluoromethyl)pyridin-2-yl)pivalamide; N-(3-Iodo-5-(trifluoromethyl)pyridin-2-yl)-pivalamide; N-(3-Iodo-5-(trifluoromethyl)pyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD17171313
• PubChem SID: 162059181
• PubChem CID: 49761587

CALCULATED PROPERTIES

• Acid pKa: 11.585556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.194035
• LogD (pH = 7.4): 4.194043
• Log P: 4.194071
• Molar Refractivity: 72.1162 cm^3
• Polarizability: 26.524233 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H12F3IN2O

DETAILS

Sigma Aldrich - ADE000153

Other Notes
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