(1R)-2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-amine

• ChemBase ID: 807143
• Molecular Formular: C6H7Cl3N2
• Molecular Mass: 213.49218
• Monoisotopic Mass: 211.96748127
• SMILES: N[C@@H](C(Cl)(Cl)Cl)c1[nH]ccc1
• Canonical SMILES: N[C@@H](C(Cl)(Cl)Cl)c1ccc[nH]1
• InChI: InChI=1S/C6H7Cl3N2/c7-6(8,9)5(10)4-2-1-3-11-4/h1-3,5,11H,10H2/t5-/m1/s1
• InChIKey: YCLOVDUISCIKQS-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 17.048111
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.467596
• LogD (pH = 7.4): 1.7292181
• Log P: 1.7338226
• Molar Refractivity: 48.7924 cm^3
• Polarizability: 18.86739 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%