2,2,2-trifluoro-1-(4-fluoronaphthalen-1-yl)ethan-1-amine

• ChemBase ID: 807038
• Molecular Formular: C12H9F4N
• Molecular Mass: 243.2001728
• Monoisotopic Mass: 243.06711217
• SMILES: NC(C(F)(F)F)c1c2ccccc2c(cc1)F
• Canonical SMILES: NC(C(F)(F)F)c1ccc(c2c1cccc2)F
• InChI: InChI=1S/C12H9F4N/c13-10-6-5-9(11(17)12(14,15)16)7-3-1-2-4-8(7)10/h1-6,11H,17H2
• InChIKey: IEEIGLVAOXFEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-fluoronaphthalen-1-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-fluoronaphthalen-1-yl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(4-FLUORO-NAPHTHALEN-1-YL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.143965
• LogD (pH = 7.4): 3.2446094
• Log P: 3.2460563
• Molar Refractivity: 56.3183 cm^3
• Polarizability: 21.889566 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%