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

• ChemBase ID: 281466
• Molecular Formular: C12H16F3NO2
• Molecular Mass: 263.2561496
• Monoisotopic Mass: 263.11331342
• SMILES: C(COc1c(cc(cc1)CCN)OCC)(F)(F)F
• Canonical SMILES: NCCc1ccc(c(c1)OCC)OCC(F)(F)F
• InChI: InChI=1S/C12H16F3NO2/c1-2-17-11-7-9(5-6-16)3-4-10(11)18-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
• InChIKey: WKPDYLGFSSHKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12870792
• PubChem SID: 180666997
• PubChem CID: 45792607

CALCULATED PROPERTIES

• Acid pKa: 19.856316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6257027
• LogD (pH = 7.4): 0.07841893
• Log P: 2.384237
• Molar Refractivity: 62.4115 cm^3
• Polarizability: 23.478685 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%