3-fluoro-6-methylpyridine-2-carbonitrile

• ChemBase ID: 93853
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: n1c(c(ccc1C)F)C#N
• Canonical SMILES: N#Cc1nc(C)ccc1F
• InChI: InChI=1S/C7H5FN2/c1-5-2-3-6(8)7(4-9)10-5/h2-3H,1H3
• InChIKey: ZONNTEGSIZOHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-6-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 3-fluoro-6-methylpyridine-2-carbonitrile
• Synonyms: 3-Fluoro-6-methylpicolinonitrile; 2-Cyano-3-fluoro-6-methylpyridine; 3-Fluoro-6-methylpyridine-2-carbonitrile

Database IDs

• CAS Number: 1211527-37-5
• MDL Number: MFCD08062849
• PubChem SID: 162080512
• PubChem CID: 53395627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2715913
• LogD (pH = 7.4): 1.271592
• Log P: 1.271592
• Molar Refractivity: 34.0586 cm^3
• Polarizability: 12.735741 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold