2,2,2-trifluoroethyl N-(1,3-benzothiazol-2-yl)carbamate

• ChemBase ID: 263642
• Molecular Formular: C10H7F3N2O2S
• Molecular Mass: 276.2349896
• Monoisotopic Mass: 276.01803313
• SMILES: c1(nc2c(s1)cccc2)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)OCC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2S/c11-10(12,13)5-17-9(16)15-8-14-6-3-1-2-4-7(6)18-8/h1-4H,5H2,(H,14,15,16)
• InChIKey: PQTVLABBSSEIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1,3-benzothiazol-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1,3-benzothiazol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1,3-benzothiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD13196142
• PubChem SID: 164319552
• PubChem CID: 45792391

CALCULATED PROPERTIES

• Acid pKa: 12.086778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.609802
• LogD (pH = 7.4): 3.6098108
• Log P: 3.6098194
• Molar Refractivity: 58.5387 cm^3
• Polarizability: 22.505547 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%