6-chloro-4-(trifluoromethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 290381
• Molecular Formular: C8H4ClF3N2S
• Molecular Mass: 252.6439696
• Monoisotopic Mass: 251.97358148
• SMILES: Nc1nc2c(C(F)(F)F)cc(Cl)cc2s1
• Canonical SMILES: Clc1cc2sc(nc2c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H4ClF3N2S/c9-3-1-4(8(10,11)12)6-5(2-3)15-7(13)14-6/h1-2H,(H2,13,14)
• InChIKey: DHURNZDLDZXODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-Chloro-4-(trifluoromethyl)benzo[d]thiazol-2-amine

Database IDs

• CAS Number: 155538-41-3
• PubChem SID: 180675912
• PubChem CID: 19026038

CALCULATED PROPERTIES

• Acid pKa: 16.30566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4462478
• LogD (pH = 7.4): 3.4506328
• Log P: 3.450689
• Molar Refractivity: 52.0809 cm^3
• Polarizability: 19.910591 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%