2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 806876
• Molecular Formular: C9H7F6N
• Molecular Mass: 243.1489992
• Monoisotopic Mass: 243.04826855
• SMILES: NC(C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7F6N/c10-8(11,12)6-3-1-5(2-4-6)7(16)9(13,14)15/h1-4,7H,16H2
• InChIKey: MSVVDWREITXLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(4-TRIFLUOROMETHYLPHENYL)ETHYLAMINE

Database IDs

• CAS Number: 158388-49-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9124873
• LogD (pH = 7.4): 2.9906328
• Log P: 2.991726
• Molar Refractivity: 45.6254 cm^3
• Polarizability: 16.410704 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%