3,3,3-trifluoro-2-phenoxypropan-1-amine

• ChemBase ID: 808807
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: NCC(C(F)(F)F)Oc1ccccc1
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccccc1
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)8(6-13)14-7-4-2-1-3-5-7/h1-5,8H,6,13H2
• InChIKey: RIPKMDKKCAGLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-phenoxypropan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-phenoxypropan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-PHENOXY-PROPYLAMINE

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 18.869219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8814246
• LogD (pH = 7.4): 0.40350863
• Log P: 2.033454
• Molar Refractivity: 45.5913 cm^3
• Polarizability: 17.37326 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%