4-bromo-N-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 264592
• Molecular Formular: C8H7BrF3N
• Molecular Mass: 254.0470896
• Monoisotopic Mass: 252.97139589
• SMILES: C(CNc1ccc(Br)cc1)(F)(F)F
• Canonical SMILES: FC(CNc1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C8H7BrF3N/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h1-4,13H,5H2
• InChIKey: JHMCLUDNRSGKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 4-bromo-N-(2,2,2-trifluoroethyl)aniline
• Synonyms: 4-bromo-N-(2,2,2-trifluoroethyl)aniline

Database IDs

• MDL Number: MFCD11153109
• PubChem SID: 164320502
• PubChem CID: 28581125

CALCULATED PROPERTIES

• Acid pKa: 15.602683
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.169853
• LogD (pH = 7.4): 3.1698725
• Log P: 3.1698728
• Molar Refractivity: 49.3247 cm^3
• Polarizability: 17.602554 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.599

Product Information

• Purity: 95%