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

• ChemBase ID: 808735
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: NCCCc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: NCCCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)15-9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7H,2,4,6,14H2
• InChIKey: JJPWAAYKSJODDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 877151-52-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24336624
• LogD (pH = 7.4): 0.76582354
• Log P: 3.2633557
• Molar Refractivity: 46.9577 cm^3
• Polarizability: 19.109608 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%