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

• ChemBase ID: 808925
• Molecular Formular: C8H8BrClF3N
• Molecular Mass: 290.5080296
• Monoisotopic Mass: 288.9480736
• SMILES: Cl.N[C@H](C(F)(F)F)c1ccc(cc1)Br
• Canonical SMILES: N[C@H](C(F)(F)F)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C8H7BrF3N.ClH/c9-6-3-1-5(2-4-6)7(13)8(10,11)12;/h1-4,7H,13H2;1H/t7-;/m0./s1
• InChIKey: XESDERGPILUSRV-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-bromophenyl)-2,2,2-trifluoroethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(4-bromophenyl)-2,2,2-trifluoroethanamine hydrochloride
• Synonyms: (S)-1-(4-BROMOPHENYL)-2,2,2-TRIFLUOROETHYLAMINE HCL

Database IDs

• CAS Number: 336105-43-2

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: 98%