3,3,3-trifluoro-2-(4-fluorophenoxy)propan-1-amine

• ChemBase ID: 808814
• Molecular Formular: C9H9F4NO
• Molecular Mass: 223.1674728
• Monoisotopic Mass: 223.06202679
• SMILES: NCC(C(F)(F)F)Oc1ccc(cc1)F
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc(cc1)F
• InChI: InChI=1S/C9H9F4NO/c10-6-1-3-7(4-2-6)15-8(5-14)9(11,12)13/h1-4,8H,5,14H2
• InChIKey: JFHZOIQTTMAFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(4-fluorophenoxy)propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-(4-fluorophenoxy)propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-(4-FLUORO-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7387227
• LogD (pH = 7.4): 0.5462106
• Log P: 2.176156
• Molar Refractivity: 45.8077 cm^3
• Polarizability: 17.250456 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%