[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methanamine

• ChemBase ID: 237028
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(COc1c(ccc(c1)C)CN)(F)(F)F
• Canonical SMILES: NCc1ccc(cc1OCC(F)(F)F)C
• InChI: InChI=1S/C10H12F3NO/c1-7-2-3-8(5-14)9(4-7)15-6-10(11,12)13/h2-4H,5-6,14H2,1H3
• InChIKey: QEMJVHCRJLGVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methanamine
• IUPAC Traditional name: [4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methanamine
• Synonyms: [4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD16704877
• PubChem SID: 164292938
• PubChem CID: 62307111

CALCULATED PROPERTIES

• Acid pKa: 19.858492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49475333
• LogD (pH = 7.4): 0.8189433
• Log P: 2.4098606
• Molar Refractivity: 51.4859 cm^3
• Polarizability: 19.104105 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%