2-hydrazinyl-4-(trifluoromethyl)-1,3-benzothiazole

• ChemBase ID: 116186
• Molecular Formular: C8H6F3N3S
• Molecular Mass: 233.2135496
• Monoisotopic Mass: 233.02345287
• SMILES: c12nc(sc2cccc1C(F)(F)F)NN
• Canonical SMILES: NNc1sc2c(n1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C8H6F3N3S/c9-8(10,11)4-2-1-3-5-6(4)13-7(14-12)15-5/h1-3H,12H2,(H,13,14)
• InChIKey: BGQDPZBYKOKPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-(trifluoromethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-4-(trifluoromethyl)-1,3-benzothiazole
• Synonyms: 2-hydrazino-4-(trifluoromethyl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD08459018
• PubChem SID: 162101509
• PubChem CID: 24728949

CALCULATED PROPERTIES

• Acid pKa: 3.8135128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6470053
• LogD (pH = 7.4): 2.6557207
• Log P: 3.0672128
• Molar Refractivity: 52.2824 cm^3
• Polarizability: 19.351046 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.02076

Product Information

• Purity: 95+%