2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetic acid

• ChemBase ID: 93262
• Molecular Formular: C10H5F4NO2
• Molecular Mass: 247.1458128
• Monoisotopic Mass: 247.02564129
• SMILES: [nH]1c2c(c(c(c(c2F)F)F)F)c(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C10H5F4NO2/c11-6-5-3(1-4(16)17)2-15-10(5)9(14)8(13)7(6)12/h2,15H,1H2,(H,16,17)
• InChIKey: ULAKIDXRHVHYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (4,5,6,7-tetrafluoro-1H-indol-3-yl)acetic acid
• Synonyms: 4,5,6,7-Tetrafluoro-1H-indole-3-acetic acid

Database IDs

• MDL Number: MFCD00203228
• PubChem SID: 162079947
• PubChem CID: 2776699

CALCULATED PROPERTIES

• Acid pKa: 3.1045341
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.08586329
• LogD (pH = 7.4): -1.1802219
• Log P: 2.2805638
• Molar Refractivity: 49.3177 cm^3
• Polarizability: 18.839998 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-28(dec.)°C

Safety Information

• Storage Warning: Irritant