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

• ChemBase ID: 233290
• Molecular Formular: C9H12ClFN2O
• Molecular Mass: 218.6557832
• Monoisotopic Mass: 218.06221891
• SMILES: C(=O)(Nc1cc(F)ccc1)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1cccc(c1)F.Cl
• InChI: InChI=1S/C9H11FN2O.ClH/c1-11-6-9(13)12-8-4-2-3-7(10)5-8;/h2-5,11H,6H2,1H3,(H,12,13);1H
• InChIKey: LIWXFVLQLDHZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07286700
• PubChem SID: 164289200
• PubChem CID: 16244722

CALCULATED PROPERTIES

• Acid pKa: 13.022265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9111469
• LogD (pH = 7.4): -0.22481343
• Log P: 0.86210865
• Molar Refractivity: 49.2717 cm^3
• Polarizability: 18.255714 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%
• Salt Data: HCl