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

• ChemBase ID: 808842
• Molecular Formular: C13H12F3NO
• Molecular Mass: 255.2356896
• Monoisotopic Mass: 255.08709867
• SMILES: NCC(C(F)(F)F)Oc1c2ccccc2ccc1
• Canonical SMILES: NCC(C(F)(F)F)Oc1cccc2c1cccc2
• InChI: InChI=1S/C13H12F3NO/c14-13(15,16)12(8-17)18-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,17H2
• InChIKey: DHQUJPQLSHUMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 18.868694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10805586
• LogD (pH = 7.4): 1.393
• Log P: 3.0229309
• Molar Refractivity: 62.0415 cm^3
• Polarizability: 24.67794 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%