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

• ChemBase ID: 248794
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(C(c1ccc(cc1)OC)N)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5,8H,13H2,1H3
• InChIKey: WXWSEEIYIQOYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
• Synonyms: 2,2,2-trifluoro-1-(4-methoxyphenyl)ethan-1-amine; 2,2,2-Trifluoro-1-(4-methoxy-phenyl)-ethylamine; 2,2,2-Trifluoro-1-(4-methoxyphenyl)ethanamine

Database IDs

• CAS Number: 179996-42-0
• MDL Number: MFCD06738690
• PubChem SID: 164304704
• PubChem CID: 19826569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8717824
• LogD (pH = 7.4): 1.9550345
• Log P: 1.9562063
• Molar Refractivity: 46.1149 cm^3
• Polarizability: 17.367922 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%; 95+%; 96%; 98%