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

• ChemBase ID: 808822
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: NCC(C(F)(F)F)Oc1cc(cc(c1)C)C
• Canonical SMILES: NCC(C(F)(F)F)Oc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H14F3NO/c1-7-3-8(2)5-9(4-7)16-10(6-15)11(12,13)14/h3-5,10H,6,15H2,1-2H3
• InChIKey: ZHARLUJCKBRCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 18.869211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14541818
• LogD (pH = 7.4): 1.4303515
• Log P: 3.0602968
• Molar Refractivity: 55.6737 cm^3
• Polarizability: 20.847153 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%