3-[(4-chlorophenyl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 96686
• Molecular Formular: C13H7ClF3NOS
• Molecular Mass: 317.7139896
• Monoisotopic Mass: 316.98889719
• SMILES: n1c(c(cc(c1)C(F)(F)F)Sc1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1ncc(cc1Sc1ccc(cc1)Cl)C(F)(F)F
• InChI: InChI=1S/C13H7ClF3NOS/c14-9-1-3-10(4-2-9)20-12-5-8(13(15,16)17)6-18-11(12)7-19/h1-7H
• InChIKey: BTPJWXKAPZVNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 3-[(4-chlorophenyl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbaldehyde
• Synonyms: 3-[(4-chlorophenyl)thio]-5-(trifluoromethyl)pyridine-2-carboxaldehyde

Database IDs

• MDL Number: MFCD00662785
• PubChem SID: 162083335
• PubChem CID: 2781913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8131614
• LogD (pH = 7.4): 4.81326
• Log P: 4.8132615
• Molar Refractivity: 73.5625 cm^3
• Polarizability: 27.014105 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true