2-(5-fluoro-1H-indol-3-yl)acetonitrile

• ChemBase ID: 275349
• Molecular Formular: C10H7FN2
• Molecular Mass: 174.1743832
• Monoisotopic Mass: 174.05932645
• SMILES: [nH]1cc(c2c1ccc(c2)F)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C10H7FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
• InChIKey: HHMIZCBOTYJRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-fluoro-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(5-fluoro-1H-indol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD04972071
• PubChem SID: 164331259
• PubChem CID: 12883709

CALCULATED PROPERTIES

• Acid pKa: 14.180786
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.910407
• LogD (pH = 7.4): 1.9104068
• Log P: 1.910407
• Molar Refractivity: 47.6478 cm^3
• Polarizability: 18.697834 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%