2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethan-1-amine

• ChemBase ID: 807144
• Molecular Formular: C6H7F3N2
• Molecular Mass: 164.1283896
• Monoisotopic Mass: 164.05613289
• SMILES: NC(C(F)(F)F)c1[nH]ccc1
• Canonical SMILES: NC(C(F)(F)F)c1ccc[nH]1
• InChI: InChI=1S/C6H7F3N2/c7-6(8,9)5(10)4-2-1-3-11-4/h1-3,5,11H,10H2
• InChIKey: CKAFTWICCFIDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(1H-PYRROL-2-YL)-ETHYLAMINE

Database IDs

• CAS Number: 497884-05-6

CALCULATED PROPERTIES

• Acid pKa: 16.936874
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0786906
• LogD (pH = 7.4): 1.1133032
• Log P: 1.1137627
• Molar Refractivity: 34.288 cm^3
• Polarizability: 12.665156 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%