2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile

• ChemBase ID: 253651
• Molecular Formular: C10H5F3N2S
• Molecular Mass: 242.2203096
• Monoisotopic Mass: 242.01255383
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)CC#N
• Canonical SMILES: N#CCc1nc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2S/c11-10(12,13)6-1-2-8-7(5-6)15-9(16-8)3-4-14/h1-2,5H,3H2
• InChIKey: QBZYAWYXEIFDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
• Synonyms: [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD02073523
• PubChem SID: 164309561
• PubChem CID: 395238

CALCULATED PROPERTIES

• Acid pKa: 11.002775
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0645545
• LogD (pH = 7.4): 3.0644538
• Log P: 3.0645623
• Molar Refractivity: 52.8665 cm^3
• Polarizability: 20.293634 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%