5-fluoro-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 93850
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: n1c(c(cc(c1)F)C#N)OC
• Canonical SMILES: COc1ncc(cc1C#N)F
• InChI: InChI=1S/C7H5FN2O/c1-11-7-5(3-9)2-6(8)4-10-7/h2,4H,1H3
• InChIKey: AFGMPWTXHJNZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 5-fluoro-2-methoxypyridine-3-carbonitrile
• Synonyms: 5-Fluoro-2-methoxypyridine-3-carbonitrile; 3-Cyano-5-fluoro-2-methoxypyridine; 5-Fluoro-2-methoxynicotinonitrile

Database IDs

• PubChem SID: 162104930
• PubChem CID: 53395626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1911578
• LogD (pH = 7.4): 1.1911578
• Log P: 1.1911578
• Molar Refractivity: 36.6158 cm^3
• Polarizability: 13.545948 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold