3-fluoro-5-(trifluoromethyl)pyridine

• ChemBase ID: 29798
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1c(cc(cn1)C(F)(F)F)F
• Canonical SMILES: Fc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F4N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
• InChIKey: GWTMPNXPVMDUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89402-28-8
• MDL Number: MFCD11100535
• PubChem SID: 160993105
• PubChem CID: 19937182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7760704
• LogD (pH = 7.4): 1.7761232
• Log P: 1.7761238
• Molar Refractivity: 30.0912 cm^3
• Polarizability: 10.679624 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%