2-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethan-1-amine

• ChemBase ID: 281464
• Molecular Formular: C11H14F3NO2
• Molecular Mass: 249.2295696
• Monoisotopic Mass: 249.09766335
• SMILES: C(COc1c(cc(cc1)CCN)OC)(F)(F)F
• Canonical SMILES: NCCc1ccc(c(c1)OC)OCC(F)(F)F
• InChI: InChI=1S/C11H14F3NO2/c1-16-10-6-8(4-5-15)2-3-9(10)17-7-11(12,13)14/h2-3,6H,4-5,7,15H2,1H3
• InChIKey: XLLVBOJHGZWUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanamine
• Synonyms: 2-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanamine

Database IDs

• MDL Number: MFCD12870851
• PubChem SID: 180666995
• PubChem CID: 14622426

CALCULATED PROPERTIES

• Acid pKa: 19.856316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9825219
• LogD (pH = 7.4): -0.27856377
• Log P: 2.027429
• Molar Refractivity: 57.6629 cm^3
• Polarizability: 21.671082 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%