2-fluoro-3-(trifluoromethyl)pyridine

• ChemBase ID: 13683
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1cnc(c(c1)C(F)(F)F)F
• Canonical SMILES: Fc1ncccc1C(F)(F)F
• InChI: InChI=1S/C6H3F4N/c7-5-4(6(8,9)10)2-1-3-11-5/h1-3H
• InChIKey: UTAQOVYPSZIDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethyl)pyridine
• Synonyms: alpha,alpha,alpha,2-Tetrafluoro-3-picoline; 2-Fluoro-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 65753-52-8
• MDL Number: MFCD04973416
• PubChem SID: 160976990
• PubChem CID: 2783296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1700544
• LogD (pH = 7.4): 2.1700544
• Log P: 2.1700544
• Molar Refractivity: 31.1059 cm^3
• Polarizability: 10.678892 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%