2-amino-N-(3,4-difluorophenyl)acetamide hydrochloride

• ChemBase ID: 233001
• Molecular Formular: C8H9ClF2N2O
• Molecular Mass: 222.6196664
• Monoisotopic Mass: 222.03714704
• SMILES: c1(cc(NC(=O)CN)ccc1F)F.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C8H8F2N2O.ClH/c9-6-2-1-5(3-7(6)10)12-8(13)4-11;/h1-3H,4,11H2,(H,12,13);1H
• InChIKey: UWYLGAUTOVJQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3,4-difluorophenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3,4-difluorophenyl)acetamide hydrochloride
• Synonyms: 2-amino-N-(3,4-difluorophenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447121
• PubChem SID: 164288911
• PubChem CID: 20847922

CALCULATED PROPERTIES

• Acid pKa: 13.245679
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8008265
• LogD (pH = 7.4): -0.10642557
• Log P: 0.5722302
• Molar Refractivity: 44.7135 cm^3
• Polarizability: 16.210619 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.814

Product Information

• Purity: 95%
• Salt Data: HCl