2-(5-fluoro-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 95162
• Molecular Formular: C10H11FN2
• Molecular Mass: 178.2061432
• Monoisotopic Mass: 178.09062658
• SMILES: [nH]1c2c(cc(cc2)F)c(c1)CCN
• Canonical SMILES: NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
• InChIKey: ZKIORVIXEWIOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-fluoro-1H-indol-3-yl)ethanamine
• Synonyms: 5-Fluorotryptamine; 2-(5-Fluoro-1H-indol-3-yl)ethylamine; 3-(2-Aminoethyl)-5-fluoro-1H-indole; 2-(5-fluoro-1H-indol-3-yl)ethan-1-amine; 2-(5-Fluoro-1H-indol-3-yl)-ethylamine

Database IDs

• CAS Number: 576-16-9
• MDL Number: MFCD00797830
• PubChem SID: 162081812
• PubChem CID: 164682

CALCULATED PROPERTIES

• Acid pKa: 17.214602
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3780738
• LogD (pH = 7.4): -0.63605917
• Log P: 1.6291394
• Molar Refractivity: 50.5893 cm^3
• Polarizability: 20.316616 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.734

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%