4-fluoroisoquinoline

• ChemBase ID: 180010
• Molecular Formular: C9H6FN
• Molecular Mass: 147.1490432
• Monoisotopic Mass: 147.04842742
• SMILES: c1ncc(c2ccccc12)F
• Canonical SMILES: Fc1cncc2c1cccc2
• InChI: InChI=1S/C9H6FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
• InChIKey: VFFQGPWQVYUFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoroisoquinoline
• IUPAC Traditional name: 4-fluoroisoquinoline
• Synonyms: 4-Fluoroisoquinoline

Database IDs

• CAS Number: 394-67-2
• PubChem SID: 164235920
• PubChem CID: 640973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8867192
• LogD (pH = 7.4): 1.8877391
• Log P: 1.887752
• Molar Refractivity: 40.5677 cm^3
• Polarizability: 16.597792 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true