2-(trifluoromethyl)pyridine-4-carbonitrile

• ChemBase ID: 294342
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: N#Cc1ccnc(C(F)(F)F)c1
• Canonical SMILES: N#Cc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)6-3-5(4-11)1-2-12-6/h1-3H
• InChIKey: MLFFNKLBERSEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(trifluoromethyl)pyridine-4-carbonitrile
• Synonyms: 2-(Trifluoromethyl)isonicotinonitrile

Database IDs

• CAS Number: 916210-02-1
• PubChem SID: 180679873
• PubChem CID: 53403825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8753684
• LogD (pH = 7.4): 1.8753684
• Log P: 1.8753684
• Molar Refractivity: 35.2244 cm^3
• Polarizability: 12.589875 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%