3-amino-5-fluoropyridine-2-carbonitrile

• ChemBase ID: 97853
• Molecular Formular: C6H4FN3
• Molecular Mass: 137.1144632
• Monoisotopic Mass: 137.03892536
• SMILES: n1c(c(cc(c1)F)N)C#N
• Canonical SMILES: N#Cc1ncc(cc1N)F
• InChI: InChI=1S/C6H4FN3/c7-4-1-5(9)6(2-8)10-3-4/h1,3H,9H2
• InChIKey: FBVUOJDYRBJEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluoropyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-fluoropyridine-2-carbonitrile
• Synonyms: 3-Amino-5-fluoropicolinonitrile; 3-Amino-2-cyano-5-fluoropyridine; 3-Amino-5-fluoropyridine-2-carbonitrile

Database IDs

• PubChem SID: 162104997
• PubChem CID: 71300089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31129584
• LogD (pH = 7.4): 0.3112959
• Log P: 0.3112959
• Molar Refractivity: 34.1675 cm^3
• Polarizability: 12.1568165 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon