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

• ChemBase ID: 99360
• Molecular Formular: C6H2ClF4N
• Molecular Mass: 199.5333928
• Monoisotopic Mass: 198.98118963
• SMILES: n1c(c(cc(c1)Cl)C(F)(F)F)F
• Canonical SMILES: Clc1cnc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C6H2ClF4N/c7-3-1-4(6(9,10)11)5(8)12-2-3/h1-2H
• InChIKey: UQKWUFVIEULBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluoro-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-chloro-2-fluoro-3-(trifluoromethyl)pyridine
• Synonyms: 5-Chloro-2-fluoro-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 71701-96-7
• MDL Number: MFCD09749652
• PubChem SID: 162085628
• PubChem CID: 23053230

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.774099
• LogD (pH = 7.4): 2.774099
• Log P: 2.774099
• Molar Refractivity: 35.9107 cm^3
• Polarizability: 12.711166 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic