2-(4-fluoro-1H-indol-3-yl)acetonitrile

• ChemBase ID: 290857
• Molecular Formular: C10H7FN2
• Molecular Mass: 174.1743832
• Monoisotopic Mass: 174.05932645
• SMILES: N#CCc1c[nH]c2c1c(F)ccc2
• Canonical SMILES: N#CCc1c[nH]c2c1c(F)ccc2
• InChI: InChI=1S/C10H7FN2/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6,13H,4H2
• InChIKey: IPYQJGRIWFMMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(4-fluoro-1H-indol-3-yl)acetonitrile
• Synonyms: 4-Fluoroindole-3-acetonitrile

Database IDs

• CAS Number: 89434-04-8
• MDL Number: MFCD04972070
• PubChem SID: 180676388
• PubChem CID: 13499093

CALCULATED PROPERTIES

• Acid pKa: 13.65751
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.910407
• LogD (pH = 7.4): 1.9104067
• Log P: 1.910407
• Molar Refractivity: 47.6478 cm^3
• Polarizability: 18.702467 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%