2,2,2-trifluoroethyl N-(2,6-dibromo-4-methylphenyl)carbamate

• ChemBase ID: 281068
• Molecular Formular: C10H8Br2F3NO2
• Molecular Mass: 390.9792296
• Monoisotopic Mass: 388.88738716
• SMILES: c1(NC(=O)OCC(F)(F)F)c(cc(cc1Br)C)Br
• Canonical SMILES: O=C(Nc1c(Br)cc(cc1Br)C)OCC(F)(F)F
• InChI: InChI=1S/C10H8Br2F3NO2/c1-5-2-6(11)8(7(12)3-5)16-9(17)18-4-10(13,14)15/h2-3H,4H2,1H3,(H,16,17)
• InChIKey: CCOQBRSUIKMOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,6-dibromo-4-methylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,6-dibromo-4-methylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2,6-dibromo-4-methylphenylcarbamate

Database IDs

• MDL Number: MFCD11099811
• PubChem SID: 180666599
• PubChem CID: 39871451

CALCULATED PROPERTIES

• Acid pKa: 12.10797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8362703
• LogD (pH = 7.4): 4.836262
• Log P: 4.8362703
• Molar Refractivity: 68.2815 cm^3
• Polarizability: 25.306324 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.792

Product Information

• Purity: 95%