2-(6-fluoro-1H-indol-3-yl)acetonitrile

• ChemBase ID: 22353
• Molecular Formular: C10H7FN2
• Molecular Mass: 174.1743832
• Monoisotopic Mass: 174.05932645
• SMILES: [nH]1cc(c2ccc(cc12)F)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C10H7FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3H2
• InChIKey: PLNHDPOPGAMJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(6-fluoro-1H-indol-3-yl)acetonitrile
• Synonyms: 6-Fluoroindole-3-acetonitrile; 3-(Cyanomethyl)-6-fluoro-1H-indole; 6-Fluoro-(1H-indol-3-yl)acetonitrile; 2-(6-fluoro-1H-indol-3-yl)acetonitrile

Database IDs

• CAS Number: 2341-25-5
• MDL Number: MFCD09756481
• PubChem SID: 160985660
• PubChem CID: 21071427

CALCULATED PROPERTIES

• Acid pKa: 14.160445
• 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: 18.697784 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.865

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%