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

• ChemBase ID: 100671
• Molecular Formular: C11H13FN2
• Molecular Mass: 192.2327232
• Monoisotopic Mass: 192.10627665
• SMILES: [nH]1c2c(c(ccc2)F)c(c1)CN(C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1c(F)ccc2)C
• InChI: InChI=1S/C11H13FN2/c1-14(2)7-8-6-13-10-5-3-4-9(12)11(8)10/h3-6,13H,7H2,1-2H3
• InChIKey: GPYAFVBWLYCAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluoro-1H-indol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(4-fluoro-1H-indol-3-yl)methyl]dimethylamine
• Synonyms: 3-(Dimethylaminomethyl)-4-fluoro-1H-indole; 4-Fluorogramine

Database IDs

• CAS Number: 101909-46-0
• MDL Number: MFCD01074501
• PubChem SID: 162087785
• PubChem CID: 2774470

CALCULATED PROPERTIES

• Acid pKa: 15.727332
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0578171
• LogD (pH = 7.4): 0.523111
• Log P: 2.1561065
• Molar Refractivity: 55.9036 cm^3
• Polarizability: 22.24418 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant