N-(2-aminoethyl)-2-fluorobenzamide hydrochloride

• ChemBase ID: 240861
• Molecular Formular: C9H12ClFN2O
• Molecular Mass: 218.6557832
• Monoisotopic Mass: 218.06221891
• SMILES: c1(C(=O)NCCN)c(F)cccc1.Cl
• Canonical SMILES: NCCNC(=O)c1ccccc1F.Cl
• InChI: InChI=1S/C9H11FN2O.ClH/c10-8-4-2-1-3-7(8)9(13)12-6-5-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: IGTRQMOEEGQYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-fluorobenzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2-fluorobenzamide hydrochloride
• Synonyms: N-(2-aminoethyl)-2-fluorobenzamide hydrochloride

Database IDs

• MDL Number: MFCD22392227
• PubChem SID: 164296771
• PubChem CID: 71756645

CALCULATED PROPERTIES

• Acid pKa: 13.249293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5484574
• LogD (pH = 7.4): -1.3545002
• Log P: 0.3932803
• Molar Refractivity: 48.1993 cm^3
• Polarizability: 18.059473 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.309

Product Information

• Purity: 95%