2-(3-fluorophenyl)-2-(methylamino)acetamide

• ChemBase ID: 268254
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: C(=O)(C(c1cc(F)ccc1)NC)N
• Canonical SMILES: CNC(c1cccc(c1)F)C(=O)N
• InChI: InChI=1S/C9H11FN2O/c1-12-8(9(11)13)6-3-2-4-7(10)5-6/h2-5,8,12H,1H3,(H2,11,13)
• InChIKey: OTRJWFIPDLSIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-(methylamino)acetamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-2-(methylamino)acetamide
• Synonyms: 2-(3-fluorophenyl)-2-(methylamino)acetamide

Database IDs

• MDL Number: MFCD12151213
• PubChem SID: 164324164
• PubChem CID: 47003263

CALCULATED PROPERTIES

• Acid pKa: 14.934311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8175323
• LogD (pH = 7.4): -0.08908157
• Log P: 0.5572936
• Molar Refractivity: 47.1745 cm^3
• Polarizability: 18.262316 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.274

Product Information

• Purity: 95%