N-(3-aminopropyl)-2-fluorobenzamide

• ChemBase ID: 263932
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: c1(C(=O)NCCCN)c(F)cccc1
• Canonical SMILES: NCCCNC(=O)c1ccccc1F
• InChI: InChI=1S/C10H13FN2O/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)
• InChIKey: XMNZWQXONZLEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09936425
• PubChem SID: 164319842
• PubChem CID: 24697657

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

• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%