[(6-fluoro-7-methyl-1H-indol-2-yl)methyl](methyl)amine

• ChemBase ID: 15602
• Molecular Formular: C11H13FN2
• Molecular Mass: 192.2327232
• Monoisotopic Mass: 192.10627665
• SMILES: [nH]1c(cc2c1c(c(cc2)F)C)CNC
• Canonical SMILES: CNCc1cc2c([nH]1)c(C)c(cc2)F
• InChI: InChI=1S/C11H13FN2/c1-7-10(12)4-3-8-5-9(6-13-2)14-11(7)8/h3-5,13-14H,6H2,1-2H3
• InChIKey: POUZSTOUMUHQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-fluoro-7-methyl-1H-indol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(6-fluoro-7-methyl-1H-indol-2-yl)methyl](methyl)amine
• Synonyms: [(6-Fluoro-7-methyl-1H-indol-2-l)methyl]-methylamine

Database IDs

• CAS Number: 883531-68-8
• MDL Number: MFCD06800753
• PubChem SID: 160978909
• PubChem CID: 23004686

CALCULATED PROPERTIES

• Acid pKa: 15.73104
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9455258
• LogD (pH = 7.4): 0.24564612
• Log P: 2.206481
• Molar Refractivity: 55.5276 cm^3
• Polarizability: 22.161736 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false