3,3,3-trifluoro-2-(3-methoxyphenoxy)propan-1-amine

• ChemBase ID: 808834
• Molecular Formular: C10H12F3NO2
• Molecular Mass: 235.2029896
• Monoisotopic Mass: 235.08201329
• SMILES: NCC(C(F)(F)F)Oc1cc(ccc1)OC
• Canonical SMILES: NCC(C(F)(F)F)Oc1cccc(c1)OC
• InChI: InChI=1S/C10H12F3NO2/c1-15-7-3-2-4-8(5-7)16-9(6-14)10(11,12)13/h2-5,9H,6,14H2,1H3
• InChIKey: PMITZEJLLWBRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(3-methoxyphenoxy)propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-(3-methoxyphenoxy)propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-(3-METHOXY-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.86918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0390958
• LogD (pH = 7.4): 0.24583785
• Log P: 1.8757827
• Molar Refractivity: 52.0545 cm^3
• Polarizability: 19.937561 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%