tert-butyl N-(2-fluoro-4-iodophenyl)-N-[(2-fluoro-4-iodophenyl)carbamoyl]carbamate

• ChemBase ID: 290449
• Molecular Formular: C18H16F2I2N2O3
• Molecular Mass: 600.1369864
• Monoisotopic Mass: 599.92184482
• SMILES: O=C(OC(C)(C)C)N(c1ccc(I)cc1F)C(=O)Nc1ccc(I)cc1F
• Canonical SMILES: Ic1ccc(c(c1)F)NC(=O)N(c1ccc(cc1F)I)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H16F2I2N2O3/c1-18(2,3)27-17(26)24(15-7-5-11(22)9-13(15)20)16(25)23-14-6-4-10(21)8-12(14)19/h4-9H,1-3H3,(H,23,25)
• InChIKey: FPIRUJSVYUOTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-fluoro-4-iodophenyl)-N-[(2-fluoro-4-iodophenyl)carbamoyl]carbamate
• IUPAC Traditional name: tert-butyl N-(2-fluoro-4-iodophenyl)-N-[(2-fluoro-4-iodophenyl)carbamoyl]carbamate
• Synonyms: tert-Butyl 2-fluoro-4-iodophenyl(2-fluoro-4-iodophenylcarbamoyl)carbamate

Database IDs

• CAS Number: 1033201-49-8
• PubChem SID: 180675980
• PubChem CID: 46738810

CALCULATED PROPERTIES

• Acid pKa: 9.993056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.5641837
• LogD (pH = 7.4): 6.563145
• Log P: 6.564197
• Molar Refractivity: 116.4249 cm^3
• Polarizability: 44.20838 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%