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

• ChemBase ID: 807073
• Molecular Formular: C13H12F3NO
• Molecular Mass: 255.2356896
• Monoisotopic Mass: 255.08709867
• SMILES: N[C@H](C(F)(F)F)c1c2ccccc2ccc1OC
• Canonical SMILES: COc1ccc2c(c1[C@@H](C(F)(F)F)N)cccc2
• InChI: InChI=1S/C13H12F3NO/c1-18-10-7-6-8-4-2-3-5-9(8)11(10)12(17)13(14,15)16/h2-7,12H,17H2,1H3/t12-/m0/s1
• InChIKey: OCUBKTBACIHIJQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.904085
• LogD (pH = 7.4): 2.9451337
• Log P: 2.945683
• Molar Refractivity: 62.5651 cm^3
• Polarizability: 24.670177 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%