1-(5-fluoro-1H-indol-3-yl)propan-2-amine hydrochloride

• ChemBase ID: 131786
• Molecular Formular: C11H14ClFN2
• Molecular Mass: 228.6936632
• Monoisotopic Mass: 228.08295436
• SMILES: CC(Cc1c[nH]c2c1cc(cc2)F)N.Cl
• Canonical SMILES: CC(Cc1c[nH]c2c1cc(F)cc2)N.Cl
• InChI: InChI=1S/C11H13FN2.ClH/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11;/h2-3,5-7,14H,4,13H2,1H3;1H
• InChIKey: RVHBLKWBRZWGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-1H-indol-3-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 5-fluoro-amt hydrochloride
• Synonyms: 5-Fluoro-α-methyltryptamine hydrochloride

Database IDs

• CAS Number: 776-56-7
• MDL Number: MFCD00035176
• PubChem SID: 162226063; 24894834
• PubChem CID: 16219356

CALCULATED PROPERTIES

• Acid pKa: 17.182161
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9717672
• LogD (pH = 7.4): -0.39587954
• Log P: 2.0457144
• Molar Refractivity: 55.0081 cm^3
• Polarizability: 22.161747 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true