2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine

• ChemBase ID: 96560
• Molecular Formular: C13H8ClF4NS
• Molecular Mass: 321.7209328
• Monoisotopic Mass: 321.00021082
• SMILES: n1c(ccc(c1)C(F)(F)F)SCc1c(c(ccc1)Cl)F
• Canonical SMILES: Clc1cccc(c1F)CSc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF4NS/c14-10-3-1-2-8(12(10)15)7-20-11-5-4-9(6-19-11)13(16,17)18/h1-6H,7H2
• InChIKey: ZRCPNRJJYFRAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine
• Synonyms: 2-[(3-chloro-2-fluorobenzyl)thio]-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD00729110
• PubChem SID: 162083209
• PubChem CID: 2781713

CALCULATED PROPERTIES

• Polarizability: 26.723679 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.223266
• LogD (pH = 7.4): 5.223535
• Log P: 5.2235384
• Molar Refractivity: 72.6302 cm^3