1-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl]ethan-1-one

• ChemBase ID: 51562
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: c1c(nc(cc1C(=O)C)N1CCCC1)F
• Canonical SMILES: Fc1nc(cc(c1)C(=O)C)N1CCCC1
• InChI: InChI=1S/C11H13FN2O/c1-8(15)9-6-10(12)13-11(7-9)14-4-2-3-5-14/h6-7H,2-5H2,1H3
• InChIKey: WQRQATHBJTYJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl]ethanone
• Synonyms: 1-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)ethanone; 1-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)-ethanone; 1-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)ethanone

Database IDs

• MDL Number: MFCD15530260
• PubChem SID: 162056325
• PubChem CID: 46318077

CALCULATED PROPERTIES

• Acid pKa: 15.622497
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9581523
• LogD (pH = 7.4): 1.9581524
• Log P: 1.9581524
• Molar Refractivity: 57.8181 cm^3
• Polarizability: 20.64134 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13FN2O

DETAILS

Sigma Aldrich - ADE000102

Other Notes
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