2-(6-fluoro-1H-indol-1-yl)acetic acid

• ChemBase ID: 59682
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: n1(c2c(cc1)ccc(c2)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1cc(F)cc2
• InChI: InChI=1S/C10H8FNO2/c11-8-2-1-7-3-4-12(6-10(13)14)9(7)5-8/h1-5H,6H2,(H,13,14)
• InChIKey: UVPVRQIYZWPBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (6-fluoroindol-1-yl)acetic acid
• Synonyms: (6-Fluoro-1H-indol-1-yl)acetic acid; 2-(6-fluoro-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD07401756
• PubChem SID: 162064445
• PubChem CID: 6498201

CALCULATED PROPERTIES

• Acid pKa: 3.9329855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34245104
• LogD (pH = 7.4): -1.2798684
• Log P: 1.9163691
• Molar Refractivity: 48.3422 cm^3
• Polarizability: 19.38817 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false