1-(3-bromophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 806907
• Molecular Formular: C8H7BrF3N
• Molecular Mass: 254.0470896
• Monoisotopic Mass: 252.97139589
• SMILES: NC(C(F)(F)F)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(C(F)(F)F)N
• InChI: InChI=1S/C8H7BrF3N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7H,13H2
• InChIKey: WBOABZOPYZNWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-(3-bromophenyl)-2,2,2-trifluoroethanamine
• Synonyms: 1-(3-BROMOPHENYL)-2,2,2-TRIFLUOROETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8081036
• LogD (pH = 7.4): 2.8816078
• Log P: 2.88263
• Molar Refractivity: 47.2745 cm^3
• Polarizability: 17.920097 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%