2,2,2-trifluoro-1-(2-methoxy-5-methylphenyl)ethan-1-amine

• ChemBase ID: 807077
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: NC(C(F)(F)F)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(C(F)(F)F)N)C
• InChI: InChI=1S/C10H12F3NO/c1-6-3-4-8(15-2)7(5-6)9(14)10(11,12)13/h3-5,9H,14H2,1-2H3
• InChIKey: ZSHQRYCANCSQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(2-methoxy-5-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(2-methoxy-5-methylphenyl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(2-METHOXY-5-METHYL-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4357314
• LogD (pH = 7.4): 2.4691842
• Log P: 2.4696276
• Molar Refractivity: 51.1561 cm^3
• Polarizability: 19.102457 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%