2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 807125
• Molecular Formular: C9H9F4NO
• Molecular Mass: 223.1674728
• Monoisotopic Mass: 223.06202679
• SMILES: NC(C(F)(F)F)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(C(F)(F)F)N
• InChI: InChI=1S/C9H9F4NO/c1-15-7-3-2-5(4-6(7)10)8(14)9(11,12)13/h2-4,8H,14H2,1H3
• InChIKey: XXLGVMVNOAINFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(3-FLUORO-4-METHOXY-PHENYL)-ETHYLAMINE

Database IDs

• CAS Number: 886371-56-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.03219
• LogD (pH = 7.4): 2.0980012
• Log P: 2.0989082
• Molar Refractivity: 46.3313 cm^3
• Polarizability: 17.245764 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%