(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 797928
• Molecular Formular: C10H10ClF6N
• Molecular Mass: 293.6365192
• Monoisotopic Mass: 293.04059633
• SMILES: Cl.[C@@H](C)(N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C10H9F6N.ClH/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;/h2-5H,17H2,1H3;1H/t5-;/m0./s1
• InChIKey: DWSPCWWXKNPRFN-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine hydrochloride
• Synonyms: (S)-1-(3,5-bis(trifluoromethyl)phenyl)ethanamine hydrochloride

Database IDs

• CAS Number: 127733-40-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28297505
• LogD (pH = 7.4): 1.2188541
• Log P: 3.2712862
• Molar Refractivity: 50.8976 cm^3
• Polarizability: 18.147049 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%