2-chloro-5-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 802222
• Molecular Formular: C7H2ClF3N2
• Molecular Mass: 206.5523896
• Monoisotopic Mass: 205.98586041
• SMILES: c1c(c(ncc1C(F)(F)F)Cl)C#N
• Canonical SMILES: N#Cc1cc(cnc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2/c8-6-4(2-12)1-5(3-13-6)7(9,10)11/h1,3H
• InChIKey: BWFBFKPZLKQYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-CHLORO-5-TRIFLUOROMETHYL-NICOTINONITRILE

Database IDs

• CAS Number: 624734-22-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.31374
• LogD (pH = 7.4): 2.31374
• Log P: 2.31374
• Molar Refractivity: 41.4625 cm^3
• Polarizability: 14.668394 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%