3-fluoro-4-(4-iodophenoxymethyl)benzamide

• ChemBase ID: 238901
• Molecular Formular: C14H11FINO2
• Molecular Mass: 371.1455132
• Monoisotopic Mass: 370.98185482
• SMILES: C(=O)(c1cc(c(COc2ccc(I)cc2)cc1)F)N
• Canonical SMILES: Ic1ccc(cc1)OCc1ccc(cc1F)C(=O)N
• InChI: InChI=1S/C14H11FINO2/c15-13-7-9(14(17)18)1-2-10(13)8-19-12-5-3-11(16)4-6-12/h1-7H,8H2,(H2,17,18)
• InChIKey: VRGHHIZECOKQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-iodophenoxymethyl)benzamide
• IUPAC Traditional name: 3-fluoro-4-(4-iodophenoxymethyl)benzamide
• Synonyms: 3-fluoro-4-(4-iodophenoxymethyl)benzamide

Database IDs

• MDL Number: MFCD16386198
• PubChem SID: 164294811
• PubChem CID: 61400171

CALCULATED PROPERTIES

• Acid pKa: 13.784037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4623344
• LogD (pH = 7.4): 3.4623346
• Log P: 3.4623344
• Molar Refractivity: 79.7911 cm^3
• Polarizability: 30.171535 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.916

Product Information

• Purity: 95%