N-(3-amino-4-fluorophenyl)-2-iodobenzamide

• ChemBase ID: 265789
• Molecular Formular: C13H10FIN2O
• Molecular Mass: 356.1341732
• Monoisotopic Mass: 355.98218917
• SMILES: C(=O)(c1c(I)cccc1)Nc1cc(c(cc1)F)N
• Canonical SMILES: O=C(c1ccccc1I)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C13H10FIN2O/c14-10-6-5-8(7-12(10)16)17-13(18)9-3-1-2-4-11(9)15/h1-7H,16H2,(H,17,18)
• InChIKey: WUHOVJIRJPJYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)-2-iodobenzamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)-2-iodobenzamide
• Synonyms: N-(3-amino-4-fluorophenyl)-2-iodobenzamide

Database IDs

• MDL Number: MFCD09049370
• PubChem SID: 164321699
• PubChem CID: 16776918

CALCULATED PROPERTIES

• Acid pKa: 12.043577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3077526
• LogD (pH = 7.4): 3.3078403
• Log P: 3.307851
• Molar Refractivity: 79.8708 cm^3
• Polarizability: 28.95723 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%