5-chloro-6-[(3,4-difluorophenyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 268291
• Molecular Formular: C12H6ClF2N3
• Molecular Mass: 265.6459464
• Monoisotopic Mass: 265.02183133
• SMILES: c1(ncc(C#N)cc1Cl)Nc1cc(c(cc1)F)F
• Canonical SMILES: N#Cc1cnc(c(c1)Cl)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C12H6ClF2N3/c13-9-3-7(5-16)6-17-12(9)18-8-1-2-10(14)11(15)4-8/h1-4,6H,(H,17,18)
• InChIKey: PXJCFORPLGOVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(3,4-difluorophenyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-6-[(3,4-difluorophenyl)amino]pyridine-3-carbonitrile
• Synonyms: 5-chloro-6-[(3,4-difluorophenyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD16622073
• PubChem SID: 164324201
• PubChem CID: 47003270

CALCULATED PROPERTIES

• Acid pKa: 14.49095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5355005
• LogD (pH = 7.4): 3.5355015
• Log P: 3.5355015
• Molar Refractivity: 63.66 cm^3
• Polarizability: 23.359493 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.714

Product Information

• Purity: 95%