2-[(4-fluorophenyl)amino]pyridine-4-carbonitrile

• ChemBase ID: 238655
• Molecular Formular: C12H8FN3
• Molecular Mass: 213.2104232
• Monoisotopic Mass: 213.07022549
• SMILES: N#Cc1cc(ncc1)Nc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccnc(c1)Nc1ccc(cc1)F
• InChI: InChI=1S/C12H8FN3/c13-10-1-3-11(4-2-10)16-12-7-9(8-14)5-6-15-12/h1-7H,(H,15,16)
• InChIKey: BYPSOTBKPIKIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)amino]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[(4-fluorophenyl)amino]pyridine-4-carbonitrile
• Synonyms: 2-[(4-fluorophenyl)amino]pyridine-4-carbonitrile; 2-((4-Fluorophenyl)aMino)isonicotinonitrile

Database IDs

• CAS Number: 137225-11-7
• MDL Number: MFCD09943557
• PubChem SID: 164294565
• PubChem CID: 24704263

CALCULATED PROPERTIES

• Acid pKa: 16.493032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7887366
• LogD (pH = 7.4): 2.7887547
• Log P: 2.7887547
• Molar Refractivity: 58.6388 cm^3
• Polarizability: 21.652618 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%; 97%