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

• ChemBase ID: 114718
• Molecular Formular: C11H13FN2
• Molecular Mass: 192.2327232
• Monoisotopic Mass: 192.10627665
• SMILES: [nH]1c(c(c2c1ccc(c2)F)CCN)C
• Canonical SMILES: Cc1c(CCN)c2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C11H13FN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3
• InChIKey: AXXQDWYYFLLDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanamine
• Synonyms: 2-(5-Fluoro-2-methyl-1H-indol-3-yl)-ethylamine hydrochloride

Database IDs

• CAS Number: 1079-45-4
• MDL Number: MFCD02615233
• PubChem SID: 162100668
• PubChem CID: 595719

CALCULATED PROPERTIES

• Acid pKa: 17.328396
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1791153
• LogD (pH = 7.4): -0.44517526
• Log P: 1.8287007
• Molar Refractivity: 55.739 cm^3
• Polarizability: 22.080315 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.064

Product Information

• Purity: 95+%
• Salt Data: HCl