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

• ChemBase ID: 799228
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: C(C(F)(F)F)(N)c1ccc(cc1)C
• Canonical SMILES: NC(C(F)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C9H10F3N/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8H,13H2,1H3
• InChIKey: UXPQTBRCSUZWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
• Synonyms: 2,2,2-trifluoro-1-p-tolylethanamine

Database IDs

• CAS Number: 1186195-01-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5370488
• LogD (pH = 7.4): 2.6260376
• Log P: 2.6272988
• Molar Refractivity: 44.6929 cm^3
• Polarizability: 16.539835 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%