3,3,3-trifluoro-2-(naphthalen-2-yloxy)propan-1-amine

• ChemBase ID: 808843
• Molecular Formular: C13H12F3NO
• Molecular Mass: 255.2356896
• Monoisotopic Mass: 255.08709867
• SMILES: NCC(C(F)(F)F)Oc1ccc2c(cccc2)c1
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12F3NO/c14-13(15,16)12(8-17)18-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,17H2
• InChIKey: QRDAFTNTGPYDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(naphthalen-2-yloxy)propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-(naphthalen-2-yloxy)propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-(NAPHTHALEN-2-YLOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.86921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.108052164
• LogD (pH = 7.4): 1.3929855
• Log P: 3.0229309
• Molar Refractivity: 62.0415 cm^3
• Polarizability: 24.674347 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%