3-(chloromethyl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 814665
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: n1cc(cc(c1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-2-5-1-6(4-12-3-5)7(9,10)11/h1,3-4H,2H2
• InChIKey: FNFXQMYVQISKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060801-94-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2126985
• LogD (pH = 7.4): 2.2205625
• Log P: 2.220664
• Molar Refractivity: 39.7417 cm^3
• Polarizability: 14.45119 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%