2-{[(4-fluorophenyl)methyl]amino}pyridine-3-carbonitrile

• ChemBase ID: 33902
• Molecular Formular: C13H10FN3
• Molecular Mass: 227.2370032
• Monoisotopic Mass: 227.08587556
• SMILES: c1(c(C#N)cccn1)NCc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccnc1NCc1ccc(cc1)F
• InChI: InChI=1S/C13H10FN3/c14-12-5-3-10(4-6-12)9-17-13-11(8-15)2-1-7-16-13/h1-7H,9H2,(H,16,17)
• InChIKey: QNCLYUZPZYWWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]amino}pyridine-3-carbonitrile
• Synonyms: 2-[(4-Fluorobenzyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD09455273
• PubChem SID: 160997209
• PubChem CID: 17221184

CALCULATED PROPERTIES

• Acid pKa: 17.069841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5447962
• LogD (pH = 7.4): 2.5460641
• Log P: 2.5460804
• Molar Refractivity: 64.959 cm^3
• Polarizability: 23.491295 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false