3-fluoro-1H-indole

• ChemBase ID: 99527
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: [nH]1c2ccccc2c(c1)F
• Canonical SMILES: Fc1c[nH]c2c1cccc2
• InChI: InChI=1S/C8H6FN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H
• InChIKey: VMITYLJHUKSVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-1H-indole
• IUPAC Traditional name: 3-fluoro-1H-indole
• Synonyms: 3-Fluoro-1H-indole

Database IDs

• CAS Number: 66946-81-4
• MDL Number: MFCD04117826
• PubChem SID: 162085790
• PubChem CID: 12377725

CALCULATED PROPERTIES

• Acid pKa: 14.439067
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2147098
• LogD (pH = 7.4): 2.2147098
• Log P: 2.2147098
• Molar Refractivity: 37.3609 cm^3
• Polarizability: 15.190383 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant