2-{[4-(trifluoromethyl)phenyl]amino}pyridine-4-carbonitrile

• ChemBase ID: 796474
• Molecular Formular: C13H8F3N3
• Molecular Mass: 263.2179296
• Monoisotopic Mass: 263.06703193
• SMILES: c1(cc(ncc1)Nc1ccc(cc1)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccnc(c1)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8F3N3/c14-13(15,16)10-1-3-11(4-2-10)19-12-7-9(8-17)5-6-18-12/h1-7H,(H,18,19)
• InChIKey: CTSKLPUKLCREHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethyl)phenyl]amino}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{[4-(trifluoromethyl)phenyl]amino}pyridine-4-carbonitrile
• Synonyms: 2-((4-(TrifluoroMethyl)phenyl)aMino)isonicotinonitrile

Database IDs

• CAS Number: 58408-95-0

CALCULATED PROPERTIES

• Acid pKa: 16.291388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5238833
• LogD (pH = 7.4): 3.5239012
• Log P: 3.5239015
• Molar Refractivity: 64.3961 cm^3
• Polarizability: 23.081799 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%