2-[4-(fluoromethyl)-1H-indol-3-yl]acetic acid

• ChemBase ID: 169155
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: c1ccc2c(c1CF)c(c[nH]2)CC(=O)O
• Canonical SMILES: FCc1cccc2c1c(c[nH]2)CC(=O)O
• InChI: InChI=1S/C11H10FNO2/c12-5-7-2-1-3-9-11(7)8(6-13-9)4-10(14)15/h1-3,6,13H,4-5H2,(H,14,15)
• InChIKey: NIWNBLDPOVIYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(fluoromethyl)-1H-indol-3-yl]acetic acid
• IUPAC Traditional name: [4-(fluoromethyl)-1H-indol-3-yl]acetic acid
• Synonyms: 4-(Fluoromethyl)-1H-indole-3-acetic Acid; 4-(Fluoromethyl)indole-3-acetic Acid

Database IDs

• PubChem SID: 162263287
• PubChem CID: 71316847

CALCULATED PROPERTIES

• Acid pKa: 4.614357
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8957143
• LogD (pH = 7.4): -0.8808358
• Log P: 1.8334981
• Molar Refractivity: 53.5759 cm^3
• Polarizability: 21.243809 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F593680

A 4-Chloroindole-3-acetic acid (C367020) derivative, a plant growth stimulator.