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

• ChemBase ID: 262674
• Molecular Formular: C13H10ClF3N2OS
• Molecular Mass: 334.7445096
• Monoisotopic Mass: 334.01544629
• SMILES: c1(N(C(=O)C)c2ccc(C(F)(F)F)cc2)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(c1ccc(cc1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C13H10ClF3N2OS/c1-8(20)19(12-18-10(6-14)7-21-12)11-4-2-9(3-5-11)13(15,16)17/h2-5,7H,6H2,1H3
• InChIKey: RDAWMRIUYZEKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913223
• PubChem SID: 164318584
• PubChem CID: 45792130

CALCULATED PROPERTIES

• Acid pKa: 19.327042
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6225858
• LogD (pH = 7.4): 3.622586
• Log P: 3.622586
• Molar Refractivity: 73.8146 cm^3
• Polarizability: 27.56432 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%