N-(4-fluorophenyl)-2-[(propan-2-yl)amino]acetamide hydrochloride

• ChemBase ID: 234202
• Molecular Formular: C11H16ClFN2O
• Molecular Mass: 246.7089432
• Monoisotopic Mass: 246.09351904
• SMILES: C(=O)(Nc1ccc(F)cc1)CNC(C)C.Cl
• Canonical SMILES: CC(NCC(=O)Nc1ccc(cc1)F)C.Cl
• InChI: InChI=1S/C11H15FN2O.ClH/c1-8(2)13-7-11(15)14-10-5-3-9(12)4-6-10;/h3-6,8,13H,7H2,1-2H3,(H,14,15);1H
• InChIKey: CEDPFFFCPTXCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-[(propan-2-yl)amino]acetamide hydrochloride
• IUPAC Traditional name: N-(4-fluorophenyl)-2-(isopropylamino)acetamide hydrochloride
• Synonyms: N-(4-fluorophenyl)-2-(isopropylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07287174
• PubChem SID: 164290112
• PubChem CID: 16243295

CALCULATED PROPERTIES

• Acid pKa: 13.724678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2583027
• LogD (pH = 7.4): 0.36452997
• Log P: 1.6354916
• Molar Refractivity: 58.4391 cm^3
• Polarizability: 21.922365 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%
• Salt Data: HCl