N-(4-fluorophenyl)-2-(methylamino)acetamide

• ChemBase ID: 35411
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: C(=O)(Nc1ccc(F)cc1)CNC
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C9H11FN2O/c1-11-6-9(13)12-8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3,(H,12,13)
• InChIKey: DCYVSTTZRRMADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-(methylamino)acetamide
• IUPAC Traditional name: N-(4-fluorophenyl)-2-(methylamino)acetamide
• Synonyms: N-(4-Fluorophenyl)-2-(methylamino)acetamide

Database IDs

• MDL Number: MFCD04639676
• PubChem SID: 160998718
• PubChem CID: 2423791

CALCULATED PROPERTIES

• Acid pKa: 13.725342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9290521
• LogD (pH = 7.4): -0.24989265
• Log P: 0.86210865
• Molar Refractivity: 49.2717 cm^3
• Polarizability: 18.25535 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false