(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 799357
• Molecular Formular: C8H7BrF3N
• Molecular Mass: 254.0470896
• Monoisotopic Mass: 252.97139589
• SMILES: N[C@H](C(F)(F)F)c1ccc(cc1)Br
• Canonical SMILES: N[C@H](C(F)(F)F)c1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrF3N/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7H,13H2/t7-/m0/s1
• InChIKey: ZUFCCCNTJRQNCF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-bromophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-bromophenyl)-2,2,2-trifluoroethanamine
• Synonyms: (S)-1-(4-Bromo-phenyl)-2,2,2-trifluoro-ethylamine

Database IDs

• CAS Number: 778565-93-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8027437
• LogD (pH = 7.4): 2.8815272
• Log P: 2.88263
• Molar Refractivity: 47.2745 cm^3
• Polarizability: 17.920074 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%