2,2,2-trifluoroethyl N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 264728
• Molecular Formular: C10H8F3N3O2S
• Molecular Mass: 291.2496296
• Monoisotopic Mass: 291.02893217
• SMILES: n1c(NC(=O)OCC(F)(F)F)scc1c1[nH]ccc1
• Canonical SMILES: O=C(Nc1scc(n1)c1ccc[nH]1)OCC(F)(F)F
• InChI: InChI=1S/C10H8F3N3O2S/c11-10(12,13)5-18-9(17)16-8-15-7(4-19-8)6-2-1-3-14-6/h1-4,14H,5H2,(H,15,16,17)
• InChIKey: HZZBNZTYCCOILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380596
• PubChem SID: 164320638
• PubChem CID: 50989390

CALCULATED PROPERTIES

• Acid pKa: 12.09969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1613445
• LogD (pH = 7.4): 3.161339
• Log P: 3.1613472
• Molar Refractivity: 62.0769 cm^3
• Polarizability: 23.674477 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%