7-fluoro-1H-indole-5-carbonitrile

• ChemBase ID: 99365
• Molecular Formular: C9H5FN2
• Molecular Mass: 160.1478032
• Monoisotopic Mass: 160.04367639
• SMILES: [nH]1c2c(cc(cc2F)C#N)cc1
• Canonical SMILES: N#Cc1cc(F)c2c(c1)cc[nH]2
• InChI: InChI=1S/C9H5FN2/c10-8-4-6(5-11)3-7-1-2-12-9(7)8/h1-4,12H
• InChIKey: XPJWXNPTGJIGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H-indole-5-carbonitrile
• IUPAC Traditional name: 7-fluoro-1H-indole-5-carbonitrile
• Synonyms: 5-Cyano-7-fluoro-1H-indole; 7-Fluoro-1H-indole-5-carbonitrile

Database IDs

• CAS Number: 883500-88-7
• PubChem SID: 162085633
• PubChem CID: 3864728

CALCULATED PROPERTIES

• Acid pKa: 14.47155
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.070806
• LogD (pH = 7.4): 2.0708058
• Log P: 2.070806
• Molar Refractivity: 43.0825 cm^3
• Polarizability: 17.014341 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant