2,2,2-trifluoroethyl N-(4-iodophenyl)carbamate

• ChemBase ID: 281161
• Molecular Formular: C9H7F3INO2
• Molecular Mass: 345.0570596
• Monoisotopic Mass: 344.94736113
• SMILES: C(COC(=O)Nc1ccc(I)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)I)OCC(F)(F)F
• InChI: InChI=1S/C9H7F3INO2/c10-9(11,12)5-16-8(15)14-7-3-1-6(13)2-4-7/h1-4H,5H2,(H,14,15)
• InChIKey: WCHXANCPODAGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-iodophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-iodophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4-iodophenylcarbamate

Database IDs

• MDL Number: MFCD11099873
• PubChem SID: 180666692
• PubChem CID: 39871569

CALCULATED PROPERTIES

• Acid pKa: 12.996435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.714288
• LogD (pH = 7.4): 3.714287
• Log P: 3.714288
• Molar Refractivity: 61.3572 cm^3
• Polarizability: 22.784723 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.737

Product Information

• Purity: 95%