6-fluoro-3-(piperidin-4-yl)-1H-indole

• ChemBase ID: 272984
• Molecular Formular: C13H15FN2
• Molecular Mass: 218.2700032
• Monoisotopic Mass: 218.12192671
• SMILES: c1(c[nH]c2c1ccc(c2)F)C1CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]cc2C1CCNCC1
• InChI: InChI=1S/C13H15FN2/c14-10-1-2-11-12(8-16-13(11)7-10)9-3-5-15-6-4-9/h1-2,7-9,15-16H,3-6H2
• InChIKey: VNEIHOLJEZRVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-(piperidin-4-yl)-1H-indole
• IUPAC Traditional name: 6-fluoro-3-(piperidin-4-yl)-1H-indole
• Synonyms: 6-fluoro-3-(piperidin-4-yl)-1H-indole; 6-FLUORO-3-PIPERIDIN-4-YL-1H-INDOLE

Database IDs

• CAS Number: 76315-55-4
• MDL Number: MFCD04114735
• PubChem SID: 164328894
• PubChem CID: 11096077

CALCULATED PROPERTIES

• Acid pKa: 16.715517
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.900771
• LogD (pH = 7.4): -0.2217571
• Log P: 2.3197746
• Molar Refractivity: 62.7819 cm^3
• Polarizability: 25.116135 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%; 98%