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

• ChemBase ID: 281069
• Molecular Formular: C9H6BrF4NO2
• Molecular Mass: 316.0470528
• Monoisotopic Mass: 314.95180332
• SMILES: C(=O)(Nc1c(cc(cc1)Br)F)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)Br)OCC(F)(F)F
• InChI: InChI=1S/C9H6BrF4NO2/c10-5-1-2-7(6(11)3-5)15-8(16)17-4-9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: METFRHCSNBLIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099812
• PubChem SID: 180666600
• PubChem CID: 39871454

CALCULATED PROPERTIES

• Acid pKa: 11.949153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.696798
• LogD (pH = 7.4): 3.6967864
• Log P: 3.696798
• Molar Refractivity: 55.8339 cm^3
• Polarizability: 20.364393 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%