[(5-fluoro-1H-indol-3-yl)methyl]dimethylamine

• ChemBase ID: 93972
• Molecular Formular: C11H13FN2
• Molecular Mass: 192.2327232
• Monoisotopic Mass: 192.10627665
• SMILES: [nH]1cc(c2c1ccc(c2)F)CN(C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cc(F)cc2)C
• InChI: InChI=1S/C11H13FN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3
• InChIKey: QNCNSISRJMCGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-fluoro-1H-indol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-fluoro-1H-indol-3-yl)methyl]dimethylamine
• Synonyms: 1-(5-Fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine; 3-(Dimethylaminomethyl)-5-fluoro-1H-indole; 5-Fluorogramine

Database IDs

• CAS Number: 343-90-8
• MDL Number: MFCD00022731
• PubChem SID: 162080627
• PubChem CID: 9576

CALCULATED PROPERTIES

• Acid pKa: 16.04585
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1185528
• LogD (pH = 7.4): 0.3914686
• Log P: 2.1561065
• Molar Refractivity: 55.9036 cm^3
• Polarizability: 22.239435 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%