N-(2-aminoethyl)-4-fluorobenzamide hydrochloride

• ChemBase ID: 272608
• Molecular Formular: C9H12ClFN2O
• Molecular Mass: 218.6557832
• Monoisotopic Mass: 218.06221891
• SMILES: C(=O)(c1ccc(cc1)F)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H11FN2O.ClH/c10-8-3-1-7(2-4-8)9(13)12-6-5-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: JVFVAICMWYSAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380728
• PubChem SID: 164328518
• PubChem CID: 23033068

CALCULATED PROPERTIES

• Acid pKa: 14.749934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5484586
• LogD (pH = 7.4): -1.3545051
• Log P: 0.3932803
• Molar Refractivity: 48.1993 cm^3
• Polarizability: 18.05737 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%