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

• ChemBase ID: 264724
• Molecular Formular: C11H9F3N2O3S
• Molecular Mass: 306.2609696
• Monoisotopic Mass: 306.02859782
• SMILES: c1(nc2c(s1)cccc2OC)NC(=O)OCC(F)(F)F
• Canonical SMILES: COc1cccc2c1nc(s2)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H9F3N2O3S/c1-18-6-3-2-4-7-8(6)15-9(20-7)16-10(17)19-5-11(12,13)14/h2-4H,5H2,1H3,(H,15,16,17)
• InChIKey: VMUQULNANLSGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483155
• PubChem SID: 164320634
• PubChem CID: 52908161

CALCULATED PROPERTIES

• Acid pKa: 12.137026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4521449
• LogD (pH = 7.4): 3.4521406
• Log P: 3.4521482
• Molar Refractivity: 65.0019 cm^3
• Polarizability: 25.070877 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.369

Product Information

• Purity: 95%