N-(3,5-difluorophenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 268911
• Molecular Formular: C9H11ClF2N2O
• Molecular Mass: 236.6462464
• Monoisotopic Mass: 236.0527971
• SMILES: c1(NC(=O)CNC)cc(cc(c1)F)F.Cl
• Canonical SMILES: CNCC(=O)Nc1cc(F)cc(c1)F.Cl
• InChI: InChI=1S/C9H10F2N2O.ClH/c1-12-5-9(14)13-8-3-6(10)2-7(11)4-8;/h2-4,12H,5H2,1H3,(H,13,14);1H
• InChIKey: WZCITUBVMIIFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-difluorophenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(3,5-difluorophenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(3,5-difluorophenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD16817454
• PubChem SID: 164324821
• PubChem CID: 50988525

CALCULATED PROPERTIES

• Acid pKa: 12.650455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7527993
• LogD (pH = 7.4): -0.060731687
• Log P: 1.0048106
• Molar Refractivity: 49.4881 cm^3
• Polarizability: 18.024244 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%