(6-fluoro-1H-indol-3-yl)methanamine

• ChemBase ID: 294652
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: NCc1c[nH]c2c1ccc(F)c2
• Canonical SMILES: NCc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C9H9FN2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,12H,4,11H2
• InChIKey: DQJPBEARKIUNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-1H-indol-3-yl)methanamine
• IUPAC Traditional name: (6-fluoro-1H-indol-3-yl)methanamine
• Synonyms: (6-Fluoro-1H-indol-3-yl)methanamine

Database IDs

• CAS Number: 887582-19-6
• MDL Number: MFCD06657116
• PubChem SID: 180680183
• PubChem CID: 28806270

CALCULATED PROPERTIES

• Acid pKa: 15.56521
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.6667908
• LogD (pH = 7.4): -0.9255173
• Log P: 1.3404782
• Molar Refractivity: 45.8343 cm^3
• Polarizability: 18.548834 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%