4-ethynyl-3-fluoropyridine

• ChemBase ID: 813998
• Molecular Formular: C7H4FN
• Molecular Mass: 121.1117632
• Monoisotopic Mass: 121.03277735
• SMILES: n1cc(c(cc1)C#C)F
• Canonical SMILES: C#Cc1ccncc1F
• InChI: InChI=1S/C7H4FN/c1-2-6-3-4-9-5-7(6)8/h1,3-5H
• InChIKey: KKRSELMJVNTLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-3-fluoropyridine
• IUPAC Traditional name: 4-ethynyl-3-fluoropyridine
• Synonyms: 4-ethynyl-3-fluoropyridine

Database IDs

• CAS Number: 1196156-81-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0484354
• LogD (pH = 7.4): 1.0491021
• Log P: 1.0491107
• Molar Refractivity: 29.2898 cm^3
• Polarizability: 11.678899 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%