2,2,2-trifluoroethyl N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamate

• ChemBase ID: 264722
• Molecular Formular: C13H11F3N2O2S
• Molecular Mass: 316.2988496
• Monoisotopic Mass: 316.04933326
• SMILES: n1c(csc1C)c1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1csc(n1)C)OCC(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2S/c1-8-17-11(6-21-8)9-3-2-4-10(5-9)18-12(19)20-7-13(14,15)16/h2-6H,7H2,1H3,(H,18,19)
• InChIKey: WSCYFHSUUHNBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD14705622
• PubChem SID: 164320632
• PubChem CID: 47002268

CALCULATED PROPERTIES

• Acid pKa: 12.920486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5998108
• LogD (pH = 7.4): 3.6002696
• Log P: 3.6002767
• Molar Refractivity: 72.408 cm^3
• Polarizability: 27.561024 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.49

Product Information

• Purity: 95%