2-[6-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-amine hydrochloride

• ChemBase ID: 294724
• Molecular Formular: C11H12ClF3N2O
• Molecular Mass: 280.6739896
• Monoisotopic Mass: 280.05902535
• SMILES: FC(F)(F)Oc1cc2c(cc1)c(CCN)c[nH]2.Cl
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)OC(F)(F)F.Cl
• InChI: InChI=1S/C11H11F3N2O.ClH/c12-11(13,14)17-8-1-2-9-7(3-4-15)6-16-10(9)5-8;/h1-2,5-6,16H,3-4,15H2;1H
• InChIKey: VRBJZJNYNDUOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[6-(trifluoromethoxy)-1H-indol-3-yl]ethanamine hydrochloride
• Synonyms: 2-(6-(Trifluoromethoxy)-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1252686-45-5
• PubChem SID: 180680255
• PubChem CID: 57345894

CALCULATED PROPERTIES

• Acid pKa: 16.882149
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.089264795
• LogD (pH = 7.4): 0.65801024
• Log P: 2.9175491
• Molar Refractivity: 53.4432 cm^3
• Polarizability: 22.373175 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%