2,2,2-trifluoroethyl N-(4-methyl-1,3-benzothiazol-2-yl)carbamate

• ChemBase ID: 264716
• Molecular Formular: C11H9F3N2O2S
• Molecular Mass: 290.2615696
• Monoisotopic Mass: 290.0336832
• SMILES: c1(nc2c(s1)cccc2C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1sc2c(n1)c(C)ccc2)OCC(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2S/c1-6-3-2-4-7-8(6)15-9(19-7)16-10(17)18-5-11(12,13)14/h2-4H,5H2,1H3,(H,15,16,17)
• InChIKey: RJXIKZMVDAQPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-methyl-1,3-benzothiazol-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-methyl-1,3-benzothiazol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-methyl-1,3-benzothiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD18838647
• PubChem SID: 164320626
• PubChem CID: 53616787

CALCULATED PROPERTIES

• Acid pKa: 12.118961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1232085
• LogD (pH = 7.4): 4.123233
• Log P: 4.123241
• Molar Refractivity: 63.5799 cm^3
• Polarizability: 24.232819 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 3.569

Product Information

• Purity: 95%