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

• ChemBase ID: 807442
• Molecular Formular: C10H5BrF3NS
• Molecular Mass: 308.1176096
• Monoisotopic Mass: 306.92781683
• SMILES: s1c(nc(c1)c1ccc(cc1)C(F)(F)F)Br
• Canonical SMILES: FC(c1ccc(cc1)c1csc(n1)Br)(F)F
• InChI: InChI=1S/C10H5BrF3NS/c11-9-15-8(5-16-9)6-1-3-7(4-2-6)10(12,13)14/h1-5H
• InChIKey: NQYLAXLAADNHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• Synonyms: 2-BROMO-4-[4-(TRIFLUOROMETHYL)PHENYL]THIAZOLE

Database IDs

• CAS Number: 886367-52-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.607029
• LogD (pH = 7.4): 4.60703
• Log P: 4.60703
• Molar Refractivity: 59.6291 cm^3
• Polarizability: 23.233072 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%