tert-butyl N-(4-fluoro-2-iodophenyl)carbamate

• ChemBase ID: 290280
• Molecular Formular: C11H13FINO2
• Molecular Mass: 337.1292932
• Monoisotopic Mass: 336.99750488
• SMILES: O=C(OC(C)(C)C)Nc1ccc(F)cc1I
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1I)F
• InChI: InChI=1S/C11H13FINO2/c1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13/h4-6H,1-3H3,(H,14,15)
• InChIKey: RVFPJEXQORZVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-fluoro-2-iodophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-fluoro-2-iodophenyl)carbamate
• Synonyms: tert-Butyl (4-fluoro-2-iodophenyl)carbamate; tert-butyl 4-fluoro-2-iodophenylcarbamate

Database IDs

• CAS Number: 1060813-09-3
• PubChem SID: 180675811
• PubChem CID: 53216234

CALCULATED PROPERTIES

• Acid pKa: 12.589345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9558535
• LogD (pH = 7.4): 3.9558506
• Log P: 3.9558535
• Molar Refractivity: 69.9291 cm^3
• Polarizability: 26.431278 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%