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

• ChemBase ID: 289759
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: FC(F)(F)Oc1cc2c(cc1)c(CCN)c[nH]2
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/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
• InChIKey: UFWYMYNPQBBVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 467451-81-6
• PubChem SID: 180675290
• PubChem CID: 34176010

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+%