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

• ChemBase ID: 263190
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(COc1ccc(cc1)C(N)C)(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)OCC(F)(F)F)N
• InChI: InChI=1S/C10H12F3NO/c1-7(14)8-2-4-9(5-3-8)15-6-10(11,12)13/h2-5,7H,6,14H2,1H3
• InChIKey: ZARTWYNUPAMSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09729038
• PubChem SID: 164319100
• PubChem CID: 16782340

CALCULATED PROPERTIES

• Acid pKa: 19.858776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69275206
• LogD (pH = 7.4): 0.06800054
• Log P: 2.3130143
• Molar Refractivity: 50.8635 cm^3
• Polarizability: 19.17306 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%