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

• ChemBase ID: 807083
• Molecular Formular: C8H7F3IN
• Molecular Mass: 301.0475596
• Monoisotopic Mass: 300.95753189
• SMILES: NC(C(F)(F)F)c1ccc(cc1)I
• Canonical SMILES: NC(C(F)(F)F)c1ccc(cc1)I
• InChI: InChI=1S/C8H7F3IN/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,7H,13H2
• InChIKey: PUMZJABKRABMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-iodophenyl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-iodophenyl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(4-IODO-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9626067
• LogD (pH = 7.4): 3.0417142
• Log P: 3.0428221
• Molar Refractivity: 53.0142 cm^3
• Polarizability: 20.308016 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%