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

• ChemBase ID: 100532
• Molecular Formular: C11H13FN2
• Molecular Mass: 192.2327232
• Monoisotopic Mass: 192.10627665
• SMILES: [nH]1c2c(ccc(c2)F)c(c1)CN(C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1ccc(c2)F)C
• InChI: InChI=1S/C11H13FN2/c1-14(2)7-8-6-13-11-5-9(12)3-4-10(8)11/h3-6,13H,7H2,1-2H3
• InChIKey: PAAOUYLDLVHKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-1H-indol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(6-fluoro-1H-indol-3-yl)methyl]dimethylamine
• Synonyms: 3-(Dimethylaminomethyl)-6-fluoro-1H-indole; 6-Fluorogramine; 1-(6-Fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine; 6-Fluoro-3-(dimethylaminomethyl)indole; 6-Fluorogramine

Database IDs

• CAS Number: 343-93-1
• MDL Number: MFCD00056918
• PubChem SID: 162086722; 24894769
• PubChem CID: 2774471

CALCULATED PROPERTIES

• Acid pKa: 15.559923
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1465696
• LogD (pH = 7.4): 0.32157218
• Log P: 2.1561065
• Molar Refractivity: 55.9036 cm^3
• Polarizability: 22.239386 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H13FN2