N-(2,6-difluorophenyl)-2-(ethylamino)acetamide hydrochloride

• ChemBase ID: 232643
• Molecular Formular: C10H13ClF2N2O
• Molecular Mass: 250.6728264
• Monoisotopic Mass: 250.06844717
• SMILES: c1(NC(=O)CNCC)c(F)cccc1F.Cl
• Canonical SMILES: CCNCC(=O)Nc1c(F)cccc1F.Cl
• InChI: InChI=1S/C10H12F2N2O.ClH/c1-2-13-6-9(15)14-10-7(11)4-3-5-8(10)12;/h3-5,13H,2,6H2,1H3,(H,14,15);1H
• InChIKey: RTOQJQMUFWOGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-2-(ethylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(2,6-difluorophenyl)-2-(ethylamino)acetamide hydrochloride
• Synonyms: N-(2,6-difluorophenyl)-2-(ethylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447230
• PubChem SID: 164288553
• PubChem CID: 16243469

CALCULATED PROPERTIES

• Acid pKa: 10.417061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3885621
• LogD (pH = 7.4): 0.30402488
• Log P: 1.3616185
• Molar Refractivity: 54.2367 cm^3
• Polarizability: 19.841787 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%
• Salt Data: HCl