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

• ChemBase ID: 807047
• Molecular Formular: C14H12F3N
• Molecular Mass: 251.2469896
• Monoisotopic Mass: 251.09218405
• SMILES: NC(C(F)(F)F)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(C(F)(F)F)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H12F3N/c15-14(16,17)13(18)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,18H2
• InChIKey: CPLKUCUJUJTRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-phenylphenyl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-phenylphenyl)ethanamine
• Synonyms: 1-BIPHENYL-4-YL-2,2,2-TRIFLUORO-ETHYLAMINE

Database IDs

• CAS Number: 886370-48-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6786702
• LogD (pH = 7.4): 3.7599614
• Log P: 3.761103
• Molar Refractivity: 64.7879 cm^3
• Polarizability: 25.544685 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%