2-[2-(trifluoromethyl)phenoxy]propan-1-amine

• ChemBase ID: 811433
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: NCC(C)Oc1c(cccc1)C(F)(F)F
• Canonical SMILES: NCC(Oc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C10H12F3NO/c1-7(6-14)15-9-5-3-2-4-8(9)10(11,12)13/h2-5,7H,6,14H2,1H3
• InChIKey: YSQZVZRXQKRHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenoxy]propan-1-amine
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenoxy]propan-1-amine
• Synonyms: 2-(2-TRIFLUOROMETHYL-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6551364
• LogD (pH = 7.4): 0.41561833
• Log P: 2.3130143
• Molar Refractivity: 50.8635 cm^3
• Polarizability: 19.162663 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%