2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 240611
• Molecular Formular: C13H10ClF3N2OS
• Molecular Mass: 334.7445096
• Monoisotopic Mass: 334.01544629
• SMILES: c1(N(c2cc(C(F)(F)F)ccc2)C(=O)CCl)nc(cs1)C
• Canonical SMILES: ClCC(=O)N(c1scc(n1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10ClF3N2OS/c1-8-7-21-12(18-8)19(11(20)6-14)10-4-2-3-9(5-10)13(15,16)17/h2-5,7H,6H2,1H3
• InChIKey: YWUWBHCKGHYVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06362470
• PubChem SID: 164296521
• PubChem CID: 2546214

CALCULATED PROPERTIES

• Acid pKa: 15.179076
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6225855
• LogD (pH = 7.4): 3.622586
• Log P: 3.622586
• Molar Refractivity: 73.8146 cm^3
• Polarizability: 27.492477 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%