2,2,2-trifluoro-1-[2-(propan-2-yl)phenyl]ethan-1-amine

• ChemBase ID: 806945
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: NC(C(F)(F)F)c1c(cccc1)C(C)C
• Canonical SMILES: NC(C(F)(F)F)c1ccccc1C(C)C
• InChI: InChI=1S/C11H14F3N/c1-7(2)8-5-3-4-6-9(8)10(15)11(12,13)14/h3-7,10H,15H2,1-2H3
• InChIKey: VLHJPHGKXYXSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[2-(propan-2-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(2-isopropylphenyl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(2-ISOPROPYL-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.274926
• LogD (pH = 7.4): 3.357722
• Log P: 3.3588867
• Molar Refractivity: 53.8425 cm^3
• Polarizability: 20.165901 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%