N-(3-aminopropyl)-2-fluorobenzamide hydrochloride

• ChemBase ID: 283427
• Molecular Formular: C10H14ClFN2O
• Molecular Mass: 232.6823632
• Monoisotopic Mass: 232.07786898
• SMILES: c1(C(=O)NCCCN)c(F)cccc1.Cl
• Canonical SMILES: NCCCNC(=O)c1ccccc1F.Cl
• InChI: InChI=1S/C10H13FN2O.ClH/c11-9-5-2-1-4-8(9)10(14)13-7-3-6-12;/h1-2,4-5H,3,6-7,12H2,(H,13,14);1H
• InChIKey: PIWBDBLRWANLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-fluorobenzamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-2-fluorobenzamide hydrochloride
• Synonyms: N-(3-aminopropyl)-2-fluorobenzamide hydrochloride

Database IDs

• MDL Number: MFCD20502011
• PubChem SID: 180668958
• PubChem CID: 54595775

CALCULATED PROPERTIES

• Acid pKa: 13.2661705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.555294
• LogD (pH = 7.4): -1.8311886
• Log P: 0.45324004
• Molar Refractivity: 53.0647 cm^3
• Polarizability: 19.89037 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%