4-methoxy-N-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 117995
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(CNc1ccc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)NCC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-14-8-4-2-7(3-5-8)13-6-9(10,11)12/h2-5,13H,6H2,1H3
• InChIKey: JHQJGUVEMQTBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 4-methoxy-N-(2,2,2-trifluoroethyl)aniline
• Synonyms: (4-methoxyphenyl)(2,2,2-trifluoroethyl)amine; 4-methoxy-N-(2,2,2-trifluoroethyl)aniline

Database IDs

• CAS Number: 62158-95-6
• MDL Number: MFCD11986939
• PubChem SID: 162089437
• PubChem CID: 28585897

CALCULATED PROPERTIES

• Acid pKa: 17.063837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2431312
• LogD (pH = 7.4): 2.243445
• Log P: 2.243449
• Molar Refractivity: 48.1651 cm^3
• Polarizability: 17.029188 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.27176

Product Information

• Purity: 95+%