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

• ChemBase ID: 61897
• Molecular Formular: C7H2F4N2
• Molecular Mass: 190.0977928
• Monoisotopic Mass: 190.01541095
• SMILES: C(c1cc(c(nc1)C#N)F)(F)(F)F
• Canonical SMILES: N#Cc1ncc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H2F4N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H
• InChIKey: APIYAXCKQVOAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-fluoro-5-(trifluoromethyl)pyridine-2-carbonitrile
• Synonyms: 3-Fluoro-5-(trifluoromethyl)pyridine-2-carbonitrile

Database IDs

• CAS Number: 80194-71-4
• MDL Number: MFCD11848039
• PubChem SID: 162027636
• PubChem CID: 12810471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0180702
• LogD (pH = 7.4): 2.0180702
• Log P: 2.0180702
• Molar Refractivity: 35.4408 cm^3
• Polarizability: 12.547049 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: low melting solid °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%