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

• ChemBase ID: 54507
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: c1(cnc(c(c1)C=O)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=Cc1cc(cnc1NC(=O)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c1-11(2,3)10(19)17-9-7(6-18)4-8(5-16-9)12(13,14)15/h4-6H,1-3H3,(H,16,17,19)
• InChIKey: AJHPFYORBMFGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18374099
• PubChem SID: 162059270
• PubChem CID: 50986336

CALCULATED PROPERTIES

• Acid pKa: 11.542128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.627514
• LogD (pH = 7.4): 3.6275973
• Log P: 3.6276286
• Molar Refractivity: 65.3377 cm^3
• Polarizability: 23.000927 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H13F3N2O2

DETAILS

Sigma Aldrich - ADE000166

Other Notes
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