2-(tert-butylamino)-N-(4-fluorophenyl)acetamide hydrochloride

• ChemBase ID: 234095
• Molecular Formular: C12H18ClFN2O
• Molecular Mass: 260.7355232
• Monoisotopic Mass: 260.10916911
• SMILES: C(=O)(Nc1ccc(F)cc1)CNC(C)(C)C.Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CNC(C)(C)C.Cl
• InChI: InChI=1S/C12H17FN2O.ClH/c1-12(2,3)14-8-11(16)15-10-6-4-9(13)5-7-10;/h4-7,14H,8H2,1-3H3,(H,15,16);1H
• InChIKey: NTQQUGGCKJISHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-N-(4-fluorophenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(tert-butylamino)-N-(4-fluorophenyl)acetamide hydrochloride
• Synonyms: 2-(tert-butylamino)-N-(4-fluorophenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07287067
• PubChem SID: 164290005
• PubChem CID: 16243439

CALCULATED PROPERTIES

• Acid pKa: 13.724389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.02734
• LogD (pH = 7.4): 0.55604
• Log P: 1.9160683
• Molar Refractivity: 63.0773 cm^3
• Polarizability: 23.758581 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.229

Product Information

• Purity: 95%
• Salt Data: HCl