3-[2-(trifluoromethoxy)phenyl]propan-1-amine

• ChemBase ID: 808734
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: NCCCc1c(cccc1)OC(F)(F)F
• Canonical SMILES: NCCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)15-9-6-2-1-4-8(9)5-3-7-14/h1-2,4,6H,3,5,7,14H2
• InChIKey: WVRLJPBSCNAEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethoxy)phenyl]propan-1-amine
• IUPAC Traditional name: 3-[2-(trifluoromethoxy)phenyl]propan-1-amine
• Synonyms: 3-(2-TRIFLUOROMETHOXY-PHENYL)-PROPYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24336764
• LogD (pH = 7.4): 0.7658568
• Log P: 3.2633557
• Molar Refractivity: 46.9577 cm^3
• Polarizability: 19.110537 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%