2,2,2-trifluoroethyl N-(5-phenyl-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 264748
• Molecular Formular: C12H9F3N2O2S
• Molecular Mass: 302.2722696
• Monoisotopic Mass: 302.0336832
• SMILES: c1(sc(cn1)c1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ncc(s1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-6-9(20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
• InChIKey: OXNVLYWTIHGCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-phenyl-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-phenyl-1,3-thiazol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(5-phenyl-1,3-thiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD18838650
• PubChem SID: 164320658
• PubChem CID: 53619597

CALCULATED PROPERTIES

• Acid pKa: 12.135629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7722664
• LogD (pH = 7.4): 3.7723095
• Log P: 3.772318
• Molar Refractivity: 67.5967 cm^3
• Polarizability: 25.84744 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%