4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase ID: 96623
• Molecular Formular: C14H14F3NS
• Molecular Mass: 285.3278696
• Monoisotopic Mass: 285.07990511
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)scc1C(C)(C)C
• Canonical SMILES: CC(c1csc(n1)c1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C14H14F3NS/c1-13(2,3)11-8-19-12(18-11)9-4-6-10(7-5-9)14(15,16)17/h4-8H,1-3H3
• InChIKey: GUQJLVWMPYTGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• Synonyms: 4-(tert-butyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD01765075
• PubChem SID: 162083272
• PubChem CID: 2781820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.46532
• LogD (pH = 7.4): 5.465561
• Log P: 5.465564
• Molar Refractivity: 80.6356 cm^3
• Polarizability: 26.671457 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false