2,2,2-trifluoro-1-[2-(piperazin-1-yl)-1,3-thiazol-4-yl]ethan-1-one

• ChemBase ID: 286161
• Molecular Formular: C9H10F3N3OS
• Molecular Mass: 265.2554096
• Monoisotopic Mass: 265.04966762
• SMILES: c1(nc(sc1)N1CCNCC1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1csc(n1)N1CCNCC1
• InChI: InChI=1S/C9H10F3N3OS/c10-9(11,12)7(16)6-5-17-8(14-6)15-3-1-13-2-4-15/h5,13H,1-4H2
• InChIKey: TYKZRWLCIJZAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[2-(piperazin-1-yl)-1,3-thiazol-4-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[2-(piperazin-1-yl)-1,3-thiazol-4-yl]ethanone
• Synonyms: 2,2,2-trifluoro-1-[2-(piperazin-1-yl)-1,3-thiazol-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD21602730
• PubChem SID: 180671692
• PubChem CID: 73994820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87815976
• LogD (pH = 7.4): 0.7764573
• Log P: 1.9642305
• Molar Refractivity: 56.9647 cm^3
• Polarizability: 20.761433 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.27

Product Information

• Purity: 95%