2-(ethylamino)-N-[(4-fluorophenyl)methyl]acetamide hydrochloride

• ChemBase ID: 232642
• Molecular Formular: C11H16ClFN2O
• Molecular Mass: 246.7089432
• Monoisotopic Mass: 246.09351904
• SMILES: C(=O)(NCc1ccc(F)cc1)CNCC.Cl
• Canonical SMILES: CCNCC(=O)NCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H15FN2O.ClH/c1-2-13-8-11(15)14-7-9-3-5-10(12)6-4-9;/h3-6,13H,2,7-8H2,1H3,(H,14,15);1H
• InChIKey: UPSCAOLPDQYNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[(4-fluorophenyl)methyl]acetamide hydrochloride
• IUPAC Traditional name: 2-(ethylamino)-N-[(4-fluorophenyl)methyl]acetamide hydrochloride
• Synonyms: 2-(ethylamino)-N-(4-fluorobenzyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08445317
• PubChem SID: 164288552
• PubChem CID: 16242815

CALCULATED PROPERTIES

• Acid pKa: 14.597369
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0819185
• LogD (pH = 7.4): -0.56777674
• Log P: 0.9258213
• Molar Refractivity: 57.0745 cm^3
• Polarizability: 21.931108 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.289

Product Information

• Purity: 95%
• Salt Data: HCl