N-[5-fluoro-3-(3-hydroxypropyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 51589
• Molecular Formular: C13H19FN2O2
• Molecular Mass: 254.3005632
• Monoisotopic Mass: 254.14305608
• SMILES: c1(c(ncc(c1)F)NC(=O)C(C)(C)C)CCCO
• Canonical SMILES: OCCCc1cc(F)cnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H19FN2O2/c1-13(2,3)12(18)16-11-9(5-4-6-17)7-10(14)8-15-11/h7-8,17H,4-6H2,1-3H3,(H,15,16,18)
• InChIKey: MUCBHENIVPFSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-fluoro-3-(3-hydroxypropyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[5-fluoro-3-(3-hydroxypropyl)pyridin-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-(5-Fluoro-3-(3-hydroxypropyl)pyridin-2-yl)pivalamide; N-(5-Fluoro-3-(3-hydroxypropyl)pyridin-2-yl)-pivalamide; N-(5-Fluoro-3-(3-hydroxypropyl)pyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD16628225
• PubChem SID: 162056352
• PubChem CID: 49761577

CALCULATED PROPERTIES

• Acid pKa: 12.118375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4957588
• LogD (pH = 7.4): 2.4958506
• Log P: 2.4958599
• Molar Refractivity: 69.1683 cm^3
• Polarizability: 25.610733 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H19FN2O2

DETAILS

Sigma Aldrich - ADE000129

Other Notes
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