N-(2-aminoethyl)-2,4-difluorobenzamide hydrochloride

• ChemBase ID: 266489
• Molecular Formular: C9H11ClF2N2O
• Molecular Mass: 236.6462464
• Monoisotopic Mass: 236.0527971
• SMILES: c1(c(cc(cc1)F)F)C(=O)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1ccc(cc1F)F.Cl
• InChI: InChI=1S/C9H10F2N2O.ClH/c10-6-1-2-7(8(11)5-6)9(14)13-4-3-12;/h1-2,5H,3-4,12H2,(H,13,14);1H
• InChIKey: JGAWDFDALAVXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,4-difluorobenzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2,4-difluorobenzamide hydrochloride
• Synonyms: N-(2-aminoethyl)-2,4-difluorobenzamide hydrochloride

Database IDs

• MDL Number: MFCD15209680
• PubChem SID: 164322399
• PubChem CID: 47002715

CALCULATED PROPERTIES

• Acid pKa: 13.066638
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.405755
• LogD (pH = 7.4): -1.2117958
• Log P: 0.53598225
• Molar Refractivity: 48.4157 cm^3
• Polarizability: 17.83637 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%