2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-amine

• ChemBase ID: 289760
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: FC(F)(F)Oc1cc2c([nH]cc2CCN)cc1
• Canonical SMILES: NCCc1c[nH]c2c1cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)17-8-1-2-10-9(5-8)7(3-4-15)6-16-10/h1-2,5-6,16H,3-4,15H2
• InChIKey: OMDUIRZSXDJSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanamine
• Synonyms: 2-(5-(Trifluoromethoxy)-1H-indol-3-yl)ethanamine

Database IDs

• CAS Number: 467452-24-0
• PubChem SID: 180675291
• PubChem CID: 21071596

CALCULATED PROPERTIES

• Acid pKa: 17.259586
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.089796565
• LogD (pH = 7.4): 0.65045834
• Log P: 2.9175491
• Molar Refractivity: 53.4432 cm^3
• Polarizability: 22.373121 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%