2,2,2-trifluoroethyl N-(4-bromo-2-methylphenyl)carbamate

• ChemBase ID: 281148
• Molecular Formular: C10H9BrF3NO2
• Molecular Mass: 312.0831696
• Monoisotopic Mass: 310.97687519
• SMILES: C(=O)(Nc1c(cc(cc1)Br)C)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1C)Br)OCC(F)(F)F
• InChI: InChI=1S/C10H9BrF3NO2/c1-6-4-7(11)2-3-8(6)15-9(16)17-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: SEQJAMWBBYRUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099858
• PubChem SID: 180666679
• PubChem CID: 39871540

CALCULATED PROPERTIES

• Acid pKa: 13.072351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0675178
• LogD (pH = 7.4): 4.067517
• Log P: 4.0675178
• Molar Refractivity: 60.6587 cm^3
• Polarizability: 22.091093 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%