2-amino-N-(4-fluorophenyl)-2-methylpropanamide hydrochloride

• ChemBase ID: 50012
• Molecular Formular: C10H14ClFN2O
• Molecular Mass: 232.6823632
• Monoisotopic Mass: 232.07786898
• SMILES: C(=O)(Nc1ccc(F)cc1)C(N)(C)C.Cl
• Canonical SMILES: O=C(C(N)(C)C)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H13FN2O.ClH/c1-10(2,12)9(14)13-8-5-3-7(11)4-6-8;/h3-6H,12H2,1-2H3,(H,13,14);1H
• InChIKey: MSAXBGBBGUUBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-fluorophenyl)-2-methylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(4-fluorophenyl)-2-methylpropanamide hydrochloride
• Synonyms: 2-Amino-N-(4-fluorophenyl)-2-methylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562826
• PubChem SID: 162054775
• PubChem CID: 56832257

CALCULATED PROPERTIES

• Acid pKa: 13.462061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2749834
• LogD (pH = 7.4): 0.31965852
• Log P: 1.4310584
• Molar Refractivity: 53.7043 cm^3
• Polarizability: 20.087765 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false