2-(trifluoroacetyl)pyridine-3-carbonitrile

• ChemBase ID: 815017
• Molecular Formular: C8H3F3N2O
• Molecular Mass: 200.1174296
• Monoisotopic Mass: 200.01974739
• SMILES: c1c(c(ncc1)C(=O)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1cccnc1C(=O)C(F)(F)F
• InChI: InChI=1S/C8H3F3N2O/c9-8(10,11)7(14)6-5(4-12)2-1-3-13-6/h1-3H
• InChIKey: DMFYTBVBQULMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060802-66-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6874961
• LogD (pH = 7.4): 1.6874961
• Log P: 1.6874961
• Molar Refractivity: 40.6637 cm^3
• Polarizability: 14.585728 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%