5-fluoro-1H-indole-3-carbonitrile

• ChemBase ID: 294398
• Molecular Formular: C9H5FN2
• Molecular Mass: 160.1478032
• Monoisotopic Mass: 160.04367639
• SMILES: N#Cc1c[nH]c2c1cc(F)cc2
• Canonical SMILES: N#Cc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C9H5FN2/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H
• InChIKey: OGJRYRXFDXWPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 5-fluoro-1H-indole-3-carbonitrile
• Synonyms: 5-Fluoro-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 194490-15-8
• PubChem SID: 180679929
• PubChem CID: 5200452

CALCULATED PROPERTIES

• Log P: 2.070806
• Acid pKa: 13.988303
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.070806
• LogD (pH = 7.4): 2.0708058
• Molar Refractivity: 43.0825 cm^3
• Polarizability: 17.013853 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%