N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 229580
• Molecular Formular: C14H8ClF3N2S
• Molecular Mass: 328.7399296
• Monoisotopic Mass: 328.00488161
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1Nc1nc2c(s1)cccc2)C(F)(F)F
• InChI: InChI=1S/C14H8ClF3N2S/c15-9-6-5-8(14(16,17)18)7-11(9)20-13-19-10-3-1-2-4-12(10)21-13/h1-7H,(H,19,20)
• InChIKey: LOVORZNOYBEBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(2-chloro-5-trifluoromethyl-phenyl)-amine

Database IDs

• MDL Number: MFCD02725655
• PubChem SID: 164285490
• PubChem CID: 2384595

CALCULATED PROPERTIES

• Acid pKa: 11.088006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7186346
• LogD (pH = 7.4): 5.7194424
• Log P: 5.7195406
• Molar Refractivity: 75.8667 cm^3
• Polarizability: 29.289177 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.358

Product Information

• Purity: 95%