1-(6-fluoro-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 267090
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: c1(c[nH]c2c1ccc(c2)F)C(=O)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]cc2C(=O)C
• InChI: InChI=1S/C10H8FNO/c1-6(13)9-5-12-10-4-7(11)2-3-8(9)10/h2-5,12H,1H3
• InChIKey: UZFSNUWTPYUTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-fluoro-1H-indol-3-yl)ethanone
• Synonyms: 1-(6-fluoro-1H-indol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11105939
• PubChem SID: 164323000
• PubChem CID: 16751084

CALCULATED PROPERTIES

• Acid pKa: 12.99212
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7723572
• LogD (pH = 7.4): 1.7723562
• Log P: 1.7723572
• Molar Refractivity: 47.7637 cm^3
• Polarizability: 18.919363 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%