N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]acetamide

• ChemBase ID: 65715
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: c1cc(cnc1[C@@H](NC(=O)C)C)F
• Canonical SMILES: CC(=O)N[C@H](c1ccc(cn1)F)C
• InChI: InChI=1S/C9H11FN2O/c1-6(12-7(2)13)9-4-3-8(10)5-11-9/h3-6H,1-2H3,(H,12,13)/t6-/m0/s1
• InChIKey: KGYJIHIDZCEYAU-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]acetamide
• Synonyms: (S)-N-(1-(5-Fluoropyridin-2-yl)ethyl)acetamide

Database IDs

• CAS Number: 905587-17-9
• MDL Number: MFCD20489036
• PubChem SID: 162031454
• PubChem CID: 66735550

CALCULATED PROPERTIES

• Acid pKa: 12.667219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4930715
• LogD (pH = 7.4): 0.49312374
• Log P: 0.4931265
• Molar Refractivity: 46.0064 cm^3
• Polarizability: 17.708778 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%