3-[4-(trifluoromethoxy)phenyl]propan-1-amine

• ChemBase ID: 808736
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: NCCCc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: NCCCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3-6H,1-2,7,14H2
• InChIKey: NMMRPWQPYYIKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)phenyl]propan-1-amine
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenyl]propan-1-amine
• Synonyms: 3-(4-TRIFLUOROMETHOXY-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 465529-50-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24336624
• LogD (pH = 7.4): 0.7658233
• Log P: 3.2633557
• Molar Refractivity: 46.9577 cm^3
• Polarizability: 19.109106 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%