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

• ChemBase ID: 272997
• Molecular Formular: C10H14ClFN2O
• Molecular Mass: 232.6823632
• Monoisotopic Mass: 232.07786898
• SMILES: C(=O)(c1cc(F)ccc1)NCCCN.Cl
• Canonical SMILES: NCCCNC(=O)c1cccc(c1)F.Cl
• InChI: InChI=1S/C10H13FN2O.ClH/c11-9-4-1-3-8(7-9)10(14)13-6-2-5-12;/h1,3-4,7H,2,5-6,12H2,(H,13,14);1H
• InChIKey: RAGXLXPGIMDELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483237
• PubChem SID: 164328907
• PubChem CID: 53516951

CALCULATED PROPERTIES

• Acid pKa: 14.333499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5552952
• LogD (pH = 7.4): -1.8312019
• Log P: 0.45324004
• Molar Refractivity: 53.0647 cm^3
• Polarizability: 19.888939 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%