4-bromo-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

• ChemBase ID: 242132
• Molecular Formular: C8H4BrF3N2OS
• Molecular Mass: 313.0943696
• Monoisotopic Mass: 311.91798042
• SMILES: n1c2c(sc1N)cc(cc2Br)OC(F)(F)F
• Canonical SMILES: Nc1nc2c(s1)cc(cc2Br)OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3N2OS/c9-4-1-3(15-8(10,11)12)2-5-6(4)14-7(13)16-5/h1-2H,(H2,13,14)
• InChIKey: UGMJJOPHHBHLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-bromo-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
• Synonyms: 4-bromo-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD22565986
• PubChem SID: 164298042
• PubChem CID: 10267556

CALCULATED PROPERTIES

• Acid pKa: 16.369896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.159204
• LogD (pH = 7.4): 4.1685395
• Log P: 4.16866
• Molar Refractivity: 51.9955 cm^3
• Polarizability: 21.842604 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 4.077

Product Information

• Purity: 95%