2-(3,5-difluorophenoxy)-3,3,3-trifluoropropan-1-amine

• ChemBase ID: 808827
• Molecular Formular: C9H8F5NO
• Molecular Mass: 241.157936
• Monoisotopic Mass: 241.05260498
• SMILES: NCC(C(F)(F)F)Oc1cc(cc(c1)F)F
• Canonical SMILES: NCC(C(F)(F)F)Oc1cc(F)cc(c1)F
• InChI: InChI=1S/C9H8F5NO/c10-5-1-6(11)3-7(2-5)16-8(4-15)9(12,13)14/h1-3,8H,4,15H2
• InChIKey: BLEFJXONLOHTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenoxy)-3,3,3-trifluoropropan-1-amine
• IUPAC Traditional name: 2-(3,5-difluorophenoxy)-3,3,3-trifluoropropan-1-amine
• Synonyms: 2-(3,5-DIFLUORO-PHENOXY)-3,3,3-TRIFLUORO-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59602046
• LogD (pH = 7.4): 0.6889135
• Log P: 2.318858
• Molar Refractivity: 46.0241 cm^3
• Polarizability: 17.17745 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%