3-fluoro-2-iodobenzamide

• ChemBase ID: 241712
• Molecular Formular: C7H5FINO
• Molecular Mass: 265.0235732
• Monoisotopic Mass: 264.93999001
• SMILES: c1(c(c(F)ccc1)I)C(=O)N
• Canonical SMILES: NC(=O)c1cccc(c1I)F
• InChI: InChI=1S/C7H5FINO/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)
• InChIKey: GPKAQFJJYPQAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-iodobenzamide
• IUPAC Traditional name: 3-fluoro-2-iodobenzamide
• Synonyms: 3-fluoro-2-iodobenzamide

Database IDs

• MDL Number: MFCD18396920
• PubChem SID: 164297622
• PubChem CID: 71756847

CALCULATED PROPERTIES

• Acid pKa: 12.607956
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8955325
• LogD (pH = 7.4): 1.8955349
• Log P: 1.8955325
• Molar Refractivity: 48.7153 cm^3
• Polarizability: 18.324257 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%