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

• ChemBase ID: 281138
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: C(COC(=O)Nc1ccc(Br)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)OCC(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c10-6-1-3-7(4-2-6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: LGGVHJPSCMJAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-bromophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-bromophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4-bromophenylcarbamate

Database IDs

• MDL Number: MFCD01013366
• PubChem SID: 180666669
• PubChem CID: 39871524

CALCULATED PROPERTIES

• Acid pKa: 12.994929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5540962
• LogD (pH = 7.4): 3.554095
• Log P: 3.5540962
• Molar Refractivity: 55.6175 cm^3
• Polarizability: 20.394306 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.477

Product Information

• Purity: 95%