(1S)-2,2,2-trifluoro-1-(naphthalen-2-yl)ethan-1-amine

• ChemBase ID: 807030
• Molecular Formular: C12H10F3N
• Molecular Mass: 225.2097096
• Monoisotopic Mass: 225.07653399
• SMILES: N[C@H](C(F)(F)F)c1ccc2c(cccc2)c1
• Canonical SMILES: N[C@H](C(F)(F)F)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H10F3N/c13-12(14,15)11(16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H,16H2/t11-/m0/s1
• InChIKey: OWHGHTQGZFFGAL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-(naphthalen-2-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-(naphthalen-2-yl)ethanamine
• Synonyms: (S)-2,2,2-TRIFLUORO-1-NAPHTHALEN-2-YL-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.025267
• LogD (pH = 7.4): 3.1022785
• Log P: 3.1033542
• Molar Refractivity: 56.1019 cm^3
• Polarizability: 22.12347 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%