4-(trifluoroacetyl)pyridine-3-carbonitrile

• ChemBase ID: 815020
• Molecular Formular: C8H3F3N2O
• Molecular Mass: 200.1174296
• Monoisotopic Mass: 200.01974739
• SMILES: c1(c(cncc1)C#N)C(=O)C(F)(F)F
• Canonical SMILES: N#Cc1cnccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C8H3F3N2O/c9-8(10,11)7(14)6-1-2-13-4-5(6)3-12/h1-2,4H
• InChIKey: CTKPNRNSCRVCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4-(trifluoroacetyl)pyridine-3-carbonitrile
• Synonyms: 4-(2,2,2-trifluoroacetyl)nicotinonitrile

Database IDs

• CAS Number: 1060804-11-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3016456
• LogD (pH = 7.4): 1.3016458
• Log P: 1.3016458
• Molar Refractivity: 41.0357 cm^3
• Polarizability: 14.581506 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%